REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vkm_1_B DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGKWEGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLCGAGFP LNQSEVLASV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDCKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVE DVATSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSACH VHDEFRTAAV EGPFVTLDME DCGYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.655 176.600 0.092 0.000 1.382 1 E CA 0.000 56.446 56.400 0.076 0.000 0.976 1 E CB 0.000 29.750 29.700 0.083 0.000 0.812 2 M N 1.781 121.433 119.600 0.086 0.000 2.465 2 M HA 0.241 4.722 4.480 0.001 0.000 0.249 2 M C 0.339 176.676 176.300 0.062 0.000 1.130 2 M CA 0.092 55.448 55.300 0.095 0.000 1.067 2 M CB 1.203 33.868 32.600 0.109 0.000 1.394 2 M HN -0.095 nan 8.290 nan 0.000 0.483 3 V N 2.618 122.555 119.914 0.039 0.000 2.694 3 V HA -0.117 4.004 4.120 0.001 0.000 0.306 3 V C 0.212 176.297 176.094 -0.014 0.000 1.054 3 V CA 0.750 63.057 62.300 0.012 0.000 1.161 3 V CB 0.233 32.055 31.823 -0.002 0.000 0.916 3 V HN 0.549 nan 8.190 nan 0.000 0.490 4 D N 2.739 123.127 120.400 -0.020 0.000 2.870 4 D HA -0.166 4.475 4.640 0.001 0.000 0.228 4 D C 0.802 177.069 176.300 -0.056 0.000 1.147 4 D CA 1.236 55.212 54.000 -0.040 0.000 0.757 4 D CB -1.033 39.735 40.800 -0.052 0.000 1.091 4 D HN 0.924 nan 8.370 nan 0.000 0.429 5 N N -0.051 118.634 118.700 -0.024 0.000 2.322 5 N HA 0.018 4.758 4.740 0.001 0.000 0.194 5 N C 0.346 175.855 175.510 -0.002 0.000 1.126 5 N CA 0.118 53.162 53.050 -0.011 0.000 0.845 5 N CB 0.195 38.729 38.487 0.079 0.000 0.976 5 N HN 0.347 nan 8.380 nan 0.000 0.475 6 L N -0.151 121.052 121.223 -0.032 0.000 2.322 6 L HA 0.576 4.916 4.340 0.001 0.000 0.269 6 L C 0.419 177.192 176.870 -0.161 0.000 1.012 6 L CA -0.949 53.847 54.840 -0.074 0.000 0.815 6 L CB 1.687 43.733 42.059 -0.021 0.000 1.295 6 L HN -0.063 nan 8.230 nan 0.000 0.438 7 R N -0.294 119.958 120.500 -0.415 0.000 2.855 7 R HA 0.619 4.959 4.340 0.001 0.000 0.266 7 R C -0.240 175.656 176.300 -0.673 0.000 1.034 7 R CA -0.377 55.400 56.100 -0.538 0.000 0.944 7 R CB 1.965 31.875 30.300 -0.649 0.000 1.219 7 R HN 0.853 nan 8.270 nan 0.000 0.474 8 G N 1.279 109.842 108.800 -0.396 0.000 2.155 8 G HA2 -0.206 3.754 3.960 0.001 0.000 0.135 8 G HA3 -0.206 3.754 3.960 0.001 0.000 0.135 8 G C 0.582 175.246 174.900 -0.394 0.000 1.023 8 G CA 0.243 45.140 45.100 -0.339 0.000 0.688 8 G HN 0.611 nan 8.290 nan 0.000 0.499 9 K N 0.124 120.429 120.400 -0.158 0.000 2.015 9 K HA -0.071 4.249 4.320 0.001 0.000 0.216 9 K C 1.672 178.201 176.600 -0.119 0.000 1.052 9 K CA 1.962 58.214 56.287 -0.059 0.000 0.937 9 K CB -0.176 32.290 32.500 -0.057 0.000 0.719 9 K HN 0.265 nan 8.250 nan 0.000 0.446 10 S N 0.000 115.618 115.700 -0.138 0.000 2.526 10 S HA 0.274 4.745 4.470 0.001 0.000 0.245 10 S C -0.053 174.479 174.600 -0.112 0.000 1.103 10 S CA -0.381 57.743 58.200 -0.127 0.000 1.095 10 S CB 1.208 64.326 63.200 -0.137 0.000 0.826 10 S HN 0.512 nan 8.310 nan 0.000 0.468 11 G N 0.473 109.174 108.800 -0.165 0.000 2.641 11 G HA2 0.368 4.329 3.960 0.001 0.000 0.239 11 G HA3 0.368 4.329 3.960 0.001 0.000 0.239 11 G C -0.356 174.481 174.900 -0.105 0.000 1.402 11 G CA -0.282 44.747 45.100 -0.117 0.000 1.046 11 G HN 0.275 nan 8.290 nan 0.000 0.565 12 Q N 0.492 120.277 119.800 -0.024 0.000 2.769 12 Q HA 0.454 4.794 4.340 0.001 0.000 0.375 12 Q C 0.044 176.147 176.000 0.173 0.000 0.996 12 Q CA 0.054 55.885 55.803 0.047 0.000 1.042 12 Q CB 0.848 29.617 28.738 0.050 0.000 1.329 12 Q HN 1.160 nan 8.270 nan 0.000 0.427 13 G N 0.751 109.518 108.800 -0.056 0.000 2.697 13 G HA2 -0.129 3.831 3.960 0.001 0.000 0.684 13 G HA3 -0.129 3.831 3.960 0.001 0.000 0.684 13 G C -1.541 173.221 174.900 -0.230 0.000 1.274 13 G CA -1.078 43.959 45.100 -0.105 0.000 0.806 13 G HN 0.211 nan 8.290 nan 0.000 0.644 14 Y N 1.093 121.367 120.300 -0.043 0.000 2.326 14 Y HA 0.627 5.177 4.550 0.001 0.000 0.337 14 Y C 0.780 176.633 175.900 -0.078 0.000 1.023 14 Y CA -0.173 57.867 58.100 -0.099 0.000 1.143 14 Y CB 1.232 39.632 38.460 -0.098 0.000 1.183 14 Y HN 0.740 nan 8.280 nan 0.000 0.485 15 Y N 0.669 121.001 120.300 0.054 0.000 2.570 15 Y HA 0.822 5.372 4.550 0.001 0.000 0.345 15 Y C -1.547 174.379 175.900 0.045 0.000 1.014 15 Y CA -1.797 56.309 58.100 0.009 0.000 1.063 15 Y CB 0.905 39.392 38.460 0.046 0.000 1.272 15 Y HN 0.379 nan 8.280 nan 0.000 0.477 16 V N 1.567 121.613 119.914 0.221 0.000 2.864 16 V HA 0.423 4.543 4.120 0.001 0.000 0.314 16 V C -0.752 175.463 176.094 0.202 0.000 1.073 16 V CA -0.851 61.539 62.300 0.150 0.000 0.956 16 V CB 1.815 33.668 31.823 0.050 0.000 1.023 16 V HN 0.993 nan 8.190 nan 0.000 0.435 17 E N 4.817 125.132 120.200 0.190 0.000 2.331 17 E HA 0.538 4.888 4.350 0.001 0.000 0.272 17 E C -0.884 175.753 176.600 0.063 0.000 1.036 17 E CA -0.312 56.180 56.400 0.153 0.000 0.864 17 E CB 1.019 30.825 29.700 0.178 0.000 1.035 17 E HN 0.693 nan 8.360 nan 0.000 0.408 18 M N 1.717 121.338 119.600 0.036 0.000 2.618 18 M HA 0.314 4.794 4.480 0.001 0.000 0.281 18 M C -0.836 175.467 176.300 0.006 0.000 1.267 18 M CA -0.933 54.363 55.300 -0.006 0.000 0.845 18 M CB 2.536 35.111 32.600 -0.041 0.000 1.732 18 M HN 0.573 nan 8.290 nan 0.000 0.461 19 T N -0.331 114.223 114.554 0.000 0.000 2.876 19 T HA 0.825 5.175 4.350 0.001 0.000 0.289 19 T C -0.742 173.965 174.700 0.011 0.000 1.014 19 T CA -0.778 61.325 62.100 0.005 0.000 0.986 19 T CB 1.528 70.399 68.868 0.005 0.000 1.021 19 T HN 0.682 nan 8.240 nan 0.000 0.458 20 V N -0.659 119.245 119.914 -0.016 0.000 2.735 20 V HA 0.996 5.116 4.120 0.001 0.000 0.310 20 V C 0.572 176.686 176.094 0.034 0.000 1.061 20 V CA 0.109 62.382 62.300 -0.045 0.000 0.913 20 V CB 0.593 32.237 31.823 -0.298 0.000 1.005 20 V HN 2.002 nan 8.190 nan 0.000 0.428 21 G N 3.065 111.924 108.800 0.098 0.000 2.796 21 G HA2 0.091 4.052 3.960 0.001 0.000 0.571 21 G HA3 0.091 4.052 3.960 0.001 0.000 0.571 21 G C -0.366 174.603 174.900 0.114 0.000 1.370 21 G CA -0.267 44.935 45.100 0.169 0.000 0.856 21 G HN 1.835 nan 8.290 nan 0.000 0.538 22 S N 2.290 118.057 115.700 0.113 0.000 2.647 22 S HA 0.722 5.192 4.470 0.001 0.000 0.300 22 S C -2.202 172.436 174.600 0.064 0.000 1.129 22 S CA -0.610 57.635 58.200 0.075 0.000 1.029 22 S CB 2.788 66.029 63.200 0.068 0.000 1.007 22 S HN 0.798 nan 8.310 nan 0.000 0.484 23 P HA 0.279 nan 4.420 nan 0.000 0.273 23 P C -2.897 174.429 177.300 0.044 0.000 1.250 23 P CA -1.619 61.504 63.100 0.037 0.000 0.793 23 P CB -0.931 30.783 31.700 0.024 0.000 1.011 24 P HA 0.107 nan 4.420 nan 0.000 0.263 24 P C -0.523 176.794 177.300 0.029 0.000 1.195 24 P CA 0.648 63.768 63.100 0.033 0.000 0.762 24 P CB 0.081 31.792 31.700 0.019 0.000 0.799 25 Q N 1.774 121.596 119.800 0.037 0.000 2.347 25 Q HA 0.273 4.613 4.340 0.001 0.000 0.262 25 Q C -0.254 175.752 176.000 0.010 0.000 0.980 25 Q CA -0.434 55.386 55.803 0.029 0.000 0.867 25 Q CB 0.940 29.721 28.738 0.072 0.000 1.242 25 Q HN 0.368 nan 8.270 nan 0.000 0.453 26 T N 3.803 118.359 114.554 0.004 0.000 2.851 26 T HA 0.445 4.795 4.350 0.001 0.000 0.298 26 T C -0.143 174.559 174.700 0.003 0.000 0.977 26 T CA -0.012 62.092 62.100 0.006 0.000 1.126 26 T CB 0.247 69.122 68.868 0.011 0.000 0.916 26 T HN 0.354 nan 8.240 nan 0.000 0.529 27 L N 3.127 124.357 121.223 0.012 0.000 2.506 27 L HA 0.410 4.750 4.340 0.001 0.000 0.257 27 L C -0.289 176.602 176.870 0.035 0.000 0.964 27 L CA -0.966 53.880 54.840 0.010 0.000 0.836 27 L CB 2.264 44.324 42.059 0.002 0.000 1.384 27 L HN 0.569 nan 8.230 nan 0.000 0.410 28 N N 2.839 121.545 118.700 0.010 0.000 2.419 28 N HA 0.487 5.227 4.740 0.001 0.000 0.264 28 N C -1.096 174.466 175.510 0.087 0.000 1.031 28 N CA -0.577 52.484 53.050 0.020 0.000 0.951 28 N CB 1.213 39.524 38.487 -0.293 0.000 1.101 28 N HN 0.238 nan 8.380 nan 0.000 0.488 29 I N 3.047 123.702 120.570 0.142 0.000 2.378 29 I HA 0.218 4.388 4.170 0.001 0.000 0.291 29 I C 0.044 176.192 176.117 0.051 0.000 0.992 29 I CA -0.848 60.523 61.300 0.119 0.000 1.154 29 I CB 1.261 39.325 38.000 0.106 0.000 1.315 29 I HN 0.428 nan 8.210 nan 0.000 0.448 30 L N 7.483 128.616 121.223 -0.150 0.000 2.455 30 L HA 0.176 4.516 4.340 0.001 0.000 0.272 30 L C -0.173 176.565 176.870 -0.220 0.000 1.174 30 L CA 0.254 54.858 54.840 -0.393 0.000 0.869 30 L CB 0.778 42.178 42.059 -1.098 0.000 1.130 30 L HN 0.338 nan 8.230 nan 0.000 0.474 31 V N 5.025 124.849 119.914 -0.150 0.000 2.408 31 V HA 0.219 4.340 4.120 0.001 0.000 0.267 31 V C -0.349 175.659 176.094 -0.143 0.000 1.047 31 V CA -0.170 62.045 62.300 -0.143 0.000 0.937 31 V CB 0.985 32.744 31.823 -0.106 0.000 0.999 31 V HN 0.787 nan 8.190 nan 0.000 0.472 32 D N 3.200 123.516 120.400 -0.139 0.000 2.389 32 D HA 0.206 4.846 4.640 0.001 0.000 0.256 32 D C 1.065 177.335 176.300 -0.050 0.000 1.239 32 D CA -0.185 53.764 54.000 -0.085 0.000 0.925 32 D CB 1.627 42.391 40.800 -0.061 0.000 1.145 32 D HN 0.579 nan 8.370 nan 0.000 0.542 33 T N -0.291 114.229 114.554 -0.058 0.000 3.160 33 T HA 0.117 4.467 4.350 0.001 0.000 0.257 33 T C 1.612 176.437 174.700 0.209 0.000 1.147 33 T CA 0.420 62.532 62.100 0.019 0.000 1.064 33 T CB 0.168 68.879 68.868 -0.262 0.000 0.949 33 T HN 0.287 nan 8.240 nan 0.000 0.526 34 G N 0.887 109.776 108.800 0.149 0.000 2.939 34 G HA2 0.376 4.336 3.960 0.001 0.000 0.210 34 G HA3 0.376 4.336 3.960 0.001 0.000 0.210 34 G C 0.501 175.546 174.900 0.242 0.000 1.160 34 G CA 0.231 45.457 45.100 0.209 0.000 0.770 34 G HN 0.773 nan 8.290 nan 0.000 0.543 35 S N -1.926 113.879 115.700 0.175 0.000 2.794 35 S HA 0.647 5.117 4.470 0.001 0.000 0.299 35 S C -0.058 174.598 174.600 0.092 0.000 1.179 35 S CA -0.219 58.078 58.200 0.163 0.000 0.838 35 S CB 1.808 65.210 63.200 0.337 0.000 1.206 35 S HN -0.068 nan 8.310 nan 0.000 0.523 36 S N 0.104 115.855 115.700 0.084 0.000 2.937 36 S HA 0.388 4.858 4.470 0.001 0.000 0.252 36 S C -0.652 174.036 174.600 0.146 0.000 1.022 36 S CA -0.481 57.766 58.200 0.078 0.000 1.079 36 S CB -0.439 62.777 63.200 0.027 0.000 1.035 36 S HN 0.664 nan 8.310 nan 0.000 0.594 37 N N 1.358 120.185 118.700 0.212 0.000 2.399 37 N HA 0.454 5.194 4.740 0.001 0.000 0.295 37 N C -1.323 174.403 175.510 0.359 0.000 1.048 37 N CA -0.432 52.792 53.050 0.289 0.000 0.886 37 N CB 1.091 39.794 38.487 0.361 0.000 1.185 37 N HN 0.304 nan 8.380 nan 0.000 0.487 38 F N 2.266 122.300 119.950 0.140 0.000 2.391 38 F HA 0.663 5.190 4.527 0.001 0.000 0.359 38 F C -0.397 175.415 175.800 0.020 0.000 1.122 38 F CA -0.674 57.360 58.000 0.057 0.000 1.120 38 F CB 0.367 39.396 39.000 0.047 0.000 1.142 38 F HN 0.448 nan 8.300 nan 0.000 0.483 39 A N 5.836 128.558 122.820 -0.164 0.000 2.475 39 A HA 0.765 5.085 4.320 0.001 0.000 0.301 39 A C -1.446 175.896 177.584 -0.404 0.000 1.059 39 A CA -0.531 51.228 52.037 -0.465 0.000 0.710 39 A CB 1.796 20.306 19.000 -0.815 0.000 1.288 39 A HN 0.961 nan 8.150 nan 0.000 0.408 40 V N -0.738 118.951 119.914 -0.375 0.000 2.925 40 V HA 0.920 5.040 4.120 0.001 0.000 0.311 40 V C 0.351 176.452 176.094 0.011 0.000 1.104 40 V CA -0.256 61.963 62.300 -0.136 0.000 0.954 40 V CB 1.242 32.923 31.823 -0.236 0.000 1.022 40 V HN 1.783 nan 8.190 nan 0.000 0.427 41 G N 1.457 110.339 108.800 0.136 0.000 2.353 41 G HA2 0.518 4.478 3.960 0.001 0.000 0.239 41 G HA3 0.518 4.478 3.960 0.001 0.000 0.239 41 G C 0.544 175.500 174.900 0.094 0.000 1.295 41 G CA 0.185 45.336 45.100 0.087 0.000 0.884 41 G HN 1.997 nan 8.290 nan 0.000 0.537 42 A N 1.239 124.067 122.820 0.013 0.000 2.635 42 A HA 0.783 5.103 4.320 0.001 0.000 0.279 42 A C 0.671 178.097 177.584 -0.263 0.000 1.122 42 A CA 0.791 52.835 52.037 0.011 0.000 0.965 42 A CB 0.160 19.160 19.000 0.001 0.000 1.221 42 A HN 1.951 nan 8.150 nan 0.000 0.566 43 A N 0.495 122.950 122.820 -0.607 0.000 2.604 43 A HA 0.735 5.055 4.320 0.001 0.000 0.295 43 A C -3.241 173.751 177.584 -0.986 0.000 1.067 43 A CA -1.374 50.152 52.037 -0.852 0.000 0.683 43 A CB 0.812 19.612 19.000 -0.334 0.000 1.281 43 A HN 0.027 nan 8.150 nan 0.000 0.407 44 P HA 0.104 nan 4.420 nan 0.000 0.264 44 P C -0.906 176.299 177.300 -0.159 0.000 1.179 44 P CA 0.734 63.619 63.100 -0.358 0.000 0.763 44 P CB 0.288 31.919 31.700 -0.115 0.000 0.806 45 H N 2.717 121.683 119.070 -0.174 0.000 2.974 45 H HA 0.233 4.789 4.556 0.001 0.000 0.366 45 H C -2.111 173.135 175.328 -0.136 0.000 1.155 45 H CA -1.729 54.222 56.048 -0.162 0.000 1.186 45 H CB 2.132 31.779 29.762 -0.193 0.000 1.799 45 H HN 0.057 nan 8.280 nan 0.000 0.541 46 P HA -0.076 nan 4.420 nan 0.000 0.217 46 P C 0.870 178.295 177.300 0.208 0.000 1.148 46 P CA 1.426 64.415 63.100 -0.185 0.000 0.828 46 P CB 0.004 31.421 31.700 -0.471 0.000 0.783 47 F N -2.221 117.867 119.950 0.230 0.000 2.727 47 F HA 0.188 4.715 4.527 0.001 0.000 0.302 47 F C 0.884 176.503 175.800 -0.302 0.000 1.097 47 F CA -0.624 57.355 58.000 -0.036 0.000 1.330 47 F CB 0.296 39.270 39.000 -0.042 0.000 1.084 47 F HN -0.217 nan 8.300 nan 0.000 0.578 48 L N 0.119 121.311 121.223 -0.053 0.000 2.282 48 L HA 0.263 4.603 4.340 0.001 0.000 0.288 48 L C 0.734 177.589 176.870 -0.025 0.000 1.033 48 L CA -0.350 54.352 54.840 -0.230 0.000 0.807 48 L CB 1.353 43.238 42.059 -0.291 0.000 1.209 48 L HN 0.173 nan 8.230 nan 0.000 0.423 49 H N 2.679 121.704 119.070 -0.075 0.000 2.525 49 H HA 0.114 4.670 4.556 0.001 0.000 0.275 49 H C 0.195 175.493 175.328 -0.050 0.000 0.984 49 H CA -0.007 56.011 56.048 -0.050 0.000 1.264 49 H CB 0.513 30.231 29.762 -0.073 0.000 1.432 49 H HN 0.513 nan 8.280 nan 0.000 0.549 50 R N -0.374 120.158 120.500 0.055 0.000 2.752 50 R HA 0.375 4.715 4.340 0.001 0.000 0.271 50 R C -1.921 174.391 176.300 0.021 0.000 1.026 50 R CA -1.030 55.037 56.100 -0.055 0.000 0.901 50 R CB 1.612 31.863 30.300 -0.082 0.000 1.243 50 R HN 0.068 nan 8.270 nan 0.000 0.463 51 Y N -2.623 117.653 120.300 -0.040 0.000 2.713 51 Y HA 0.447 4.998 4.550 0.001 0.000 0.335 51 Y C -1.737 174.190 175.900 0.045 0.000 1.222 51 Y CA -1.696 56.386 58.100 -0.030 0.000 1.061 51 Y CB 0.434 38.857 38.460 -0.062 0.000 1.314 51 Y HN 0.602 nan 8.280 nan 0.000 0.453 52 Y N 2.828 123.208 120.300 0.135 0.000 2.465 52 Y HA 0.357 4.908 4.550 0.001 0.000 0.331 52 Y C -0.525 175.421 175.900 0.077 0.000 1.102 52 Y CA -0.580 57.536 58.100 0.027 0.000 1.358 52 Y CB 0.860 39.298 38.460 -0.037 0.000 1.213 52 Y HN 0.675 nan 8.280 nan 0.000 0.525 53 Q N 7.265 127.005 119.800 -0.101 0.000 2.456 53 Q HA 0.288 4.628 4.340 0.001 0.000 0.252 53 Q C 0.835 176.535 176.000 -0.500 0.000 1.042 53 Q CA -0.487 55.172 55.803 -0.241 0.000 0.766 53 Q CB 1.154 29.821 28.738 -0.120 0.000 1.196 53 Q HN 0.814 nan 8.270 nan 0.000 0.504 54 R N 0.856 120.836 120.500 -0.867 0.000 2.127 54 R HA -0.189 4.152 4.340 0.001 0.000 0.238 54 R C 1.521 177.559 176.300 -0.437 0.000 1.134 54 R CA 1.483 56.986 56.100 -0.996 0.000 0.975 54 R CB 0.152 29.525 30.300 -1.545 0.000 0.865 54 R HN 0.594 nan 8.270 nan 0.000 0.447 55 Q N 0.242 119.878 119.800 -0.273 0.000 2.291 55 Q HA -0.090 4.250 4.340 0.001 0.000 0.206 55 Q C 1.571 177.538 176.000 -0.056 0.000 0.976 55 Q CA 0.862 56.603 55.803 -0.103 0.000 0.875 55 Q CB 0.098 28.793 28.738 -0.072 0.000 0.927 55 Q HN 0.418 nan 8.270 nan 0.000 0.450 56 L N -0.399 120.778 121.223 -0.077 0.000 2.607 56 L HA 0.151 4.491 4.340 0.001 0.000 0.228 56 L C 0.799 177.677 176.870 0.014 0.000 1.123 56 L CA -0.233 54.591 54.840 -0.027 0.000 0.890 56 L CB 0.488 42.527 42.059 -0.034 0.000 1.103 56 L HN -0.105 nan 8.230 nan 0.000 0.468 57 S N -0.297 115.421 115.700 0.029 0.000 2.429 57 S HA 0.165 4.635 4.470 0.001 0.000 0.302 57 S C 1.266 175.944 174.600 0.130 0.000 1.115 57 S CA -0.422 57.843 58.200 0.108 0.000 1.095 57 S CB 1.220 64.539 63.200 0.198 0.000 0.987 57 S HN 0.325 nan 8.310 nan 0.000 0.474 58 S N 3.065 118.825 115.700 0.101 0.000 2.453 58 S HA -0.090 4.380 4.470 0.001 0.000 0.231 58 S C 1.405 176.063 174.600 0.098 0.000 1.005 58 S CA 1.136 59.388 58.200 0.086 0.000 0.949 58 S CB -0.710 62.525 63.200 0.059 0.000 0.774 58 S HN 0.836 nan 8.310 nan 0.000 0.510 59 T N -2.006 112.623 114.554 0.124 0.000 3.086 59 T HA 0.222 4.573 4.350 0.001 0.000 0.250 59 T C 0.201 174.997 174.700 0.160 0.000 1.074 59 T CA -0.592 61.578 62.100 0.116 0.000 0.988 59 T CB -0.687 68.243 68.868 0.104 0.000 0.988 59 T HN 0.438 nan 8.240 nan 0.000 0.530 60 Y N 3.137 123.487 120.300 0.083 0.000 2.511 60 Y HA 0.425 4.975 4.550 0.001 0.000 0.332 60 Y C 0.048 175.987 175.900 0.066 0.000 1.177 60 Y CA -1.307 56.852 58.100 0.098 0.000 1.422 60 Y CB 0.420 38.924 38.460 0.073 0.000 1.271 60 Y HN 0.029 nan 8.280 nan 0.000 0.550 61 R N 4.800 124.920 120.500 -0.633 0.000 2.451 61 R HA 0.167 4.507 4.340 0.001 0.000 0.307 61 R C -1.513 174.299 176.300 -0.814 0.000 0.965 61 R CA -0.958 54.787 56.100 -0.592 0.000 0.865 61 R CB 0.996 31.169 30.300 -0.212 0.000 1.174 61 R HN 0.642 nan 8.270 nan 0.000 0.455 62 D N 3.651 123.580 120.400 -0.785 0.000 2.325 62 D HA 0.054 4.694 4.640 0.001 0.000 0.251 62 D C 0.592 176.818 176.300 -0.122 0.000 1.196 62 D CA -0.113 53.671 54.000 -0.360 0.000 0.866 62 D CB 1.089 41.809 40.800 -0.132 0.000 1.101 62 D HN 0.497 nan 8.370 nan 0.000 0.476 63 L N 3.693 124.901 121.223 -0.025 0.000 2.591 63 L HA 0.176 4.517 4.340 0.001 0.000 0.228 63 L C 0.991 177.876 176.870 0.025 0.000 1.133 63 L CA -0.122 54.721 54.840 0.005 0.000 0.880 63 L CB -0.202 41.878 42.059 0.036 0.000 1.033 63 L HN 0.473 nan 8.230 nan 0.000 0.450 64 R N 0.803 121.325 120.500 0.037 0.000 3.322 64 R HA -0.215 4.126 4.340 0.001 0.000 0.253 64 R C 0.003 176.331 176.300 0.047 0.000 0.987 64 R CA 0.693 56.819 56.100 0.043 0.000 0.666 64 R CB -1.609 28.706 30.300 0.024 0.000 1.072 64 R HN 0.286 nan 8.270 nan 0.000 0.447 65 K N -0.146 120.291 120.400 0.063 0.000 2.498 65 K HA 0.499 4.819 4.320 0.001 0.000 0.254 65 K C -0.041 176.608 176.600 0.080 0.000 0.933 65 K CA -0.198 56.126 56.287 0.062 0.000 0.806 65 K CB 1.885 34.420 32.500 0.057 0.000 1.301 65 K HN 0.144 nan 8.250 nan 0.000 0.432 66 G N 1.173 110.017 108.800 0.073 0.000 2.476 66 G HA2 0.539 4.499 3.960 0.001 0.000 0.286 66 G HA3 0.539 4.499 3.960 0.001 0.000 0.286 66 G C -1.298 173.664 174.900 0.103 0.000 1.177 66 G CA -0.513 44.641 45.100 0.090 0.000 0.870 66 G HN 0.443 nan 8.290 nan 0.000 0.528 67 V N 0.921 120.920 119.914 0.142 0.000 2.969 67 V HA 0.703 4.824 4.120 0.001 0.000 0.304 67 V C -2.141 174.031 176.094 0.130 0.000 1.192 67 V CA -0.964 61.416 62.300 0.132 0.000 0.962 67 V CB 1.901 33.834 31.823 0.183 0.000 1.045 67 V HN 0.889 nan 8.190 nan 0.000 0.428 68 Y N 5.499 125.686 120.300 -0.189 0.000 2.373 68 Y HA 0.803 5.354 4.550 0.001 0.000 0.336 68 Y C -1.392 174.128 175.900 -0.632 0.000 0.979 68 Y CA -0.908 56.979 58.100 -0.355 0.000 1.080 68 Y CB 2.230 40.562 38.460 -0.214 0.000 1.190 68 Y HN 0.482 nan 8.280 nan 0.000 0.446 69 V N 9.066 127.997 119.914 -1.638 0.000 2.419 69 V HA 0.467 4.588 4.120 0.001 0.000 0.287 69 V C -2.613 172.441 176.094 -1.734 0.000 1.017 69 V CA -1.489 59.743 62.300 -1.779 0.000 0.844 69 V CB 1.727 32.295 31.823 -2.090 0.000 1.011 69 V HN 0.681 nan 8.190 nan 0.000 0.429 70 P HA 0.514 nan 4.420 nan 0.000 0.304 70 P C -1.500 175.442 177.300 -0.597 0.000 1.360 70 P CA -0.429 62.182 63.100 -0.814 0.000 0.869 70 P CB 1.556 32.921 31.700 -0.559 0.000 0.988 71 Y N 0.200 120.369 120.300 -0.219 0.000 2.593 71 Y HA 0.286 4.836 4.550 0.001 0.000 0.330 71 Y C 2.433 178.307 175.900 -0.043 0.000 1.223 71 Y CA -0.272 57.772 58.100 -0.094 0.000 1.350 71 Y CB -0.089 38.370 38.460 -0.002 0.000 1.499 71 Y HN 0.196 nan 8.280 nan 0.000 0.554 72 T N -0.491 114.168 114.554 0.174 0.000 2.746 72 T HA -0.175 4.175 4.350 0.001 0.000 0.267 72 T C 0.352 175.109 174.700 0.095 0.000 1.039 72 T CA 1.259 63.408 62.100 0.082 0.000 1.142 72 T CB -0.132 68.761 68.868 0.041 0.000 0.866 72 T HN 0.420 nan 8.240 nan 0.000 0.444 73 Q N 0.142 120.022 119.800 0.134 0.000 2.333 73 Q HA 0.479 4.819 4.340 0.001 0.000 0.268 73 Q C -0.297 175.833 176.000 0.217 0.000 1.007 73 Q CA -0.263 55.618 55.803 0.131 0.000 0.810 73 Q CB 1.268 30.059 28.738 0.088 0.000 1.264 73 Q HN 0.466 nan 8.270 nan 0.000 0.452 74 G N 2.869 111.803 108.800 0.223 0.000 2.758 74 G HA2 -0.184 3.776 3.960 0.001 0.000 0.686 74 G HA3 -0.184 3.776 3.960 0.001 0.000 0.686 74 G C -1.384 173.699 174.900 0.305 0.000 1.389 74 G CA -0.180 45.110 45.100 0.315 0.000 0.845 74 G HN 0.851 nan 8.290 nan 0.000 0.572 75 K N -0.799 119.737 120.400 0.227 0.000 2.597 75 K HA 0.757 5.077 4.320 0.001 0.000 0.282 75 K C -0.601 175.993 176.600 -0.011 0.000 0.975 75 K CA -0.963 55.291 56.287 -0.056 0.000 0.867 75 K CB 1.665 34.123 32.500 -0.070 0.000 1.465 75 K HN 1.685 nan 8.250 nan 0.000 0.417 76 W N 0.292 121.457 121.300 -0.225 0.000 3.074 76 W HA 0.582 5.243 4.660 0.001 0.000 0.332 76 W C -1.565 174.937 176.519 -0.027 0.000 1.253 76 W CA -0.648 56.599 57.345 -0.164 0.000 1.180 76 W CB 1.126 30.345 29.460 -0.402 0.000 1.445 76 W HN 0.637 nan 8.180 nan 0.000 0.573 77 E N 0.343 120.852 120.200 0.515 0.000 2.288 77 E HA 0.665 5.016 4.350 0.001 0.000 0.268 77 E C -0.329 176.544 176.600 0.454 0.000 0.885 77 E CA -0.639 56.021 56.400 0.435 0.000 0.767 77 E CB 2.830 32.677 29.700 0.246 0.000 1.220 77 E HN 0.716 nan 8.360 nan 0.000 0.427 78 G N 1.347 110.388 108.800 0.403 0.000 2.619 78 G HA2 0.391 4.351 3.960 0.001 0.000 0.305 78 G HA3 0.391 4.351 3.960 0.001 0.000 0.305 78 G C -1.416 173.602 174.900 0.196 0.000 1.330 78 G CA -0.649 44.604 45.100 0.255 0.000 0.789 78 G HN 0.390 nan 8.290 nan 0.000 0.487 79 E N -0.082 120.204 120.200 0.144 0.000 2.210 79 E HA 0.472 4.822 4.350 0.001 0.000 0.266 79 E C -0.601 176.092 176.600 0.156 0.000 0.883 79 E CA -0.530 55.950 56.400 0.135 0.000 0.761 79 E CB 2.622 32.387 29.700 0.108 0.000 1.156 79 E HN 0.269 nan 8.360 nan 0.000 0.412 80 L N 2.130 123.446 121.223 0.156 0.000 2.371 80 L HA 0.653 4.994 4.340 0.001 0.000 0.272 80 L C 0.679 177.658 176.870 0.182 0.000 1.124 80 L CA -0.052 54.884 54.840 0.160 0.000 0.816 80 L CB 0.955 43.093 42.059 0.132 0.000 1.129 80 L HN 0.700 nan 8.230 nan 0.000 0.448 81 G N 0.397 109.321 108.800 0.207 0.000 2.548 81 G HA2 0.583 4.543 3.960 0.001 0.000 0.301 81 G HA3 0.583 4.543 3.960 0.001 0.000 0.301 81 G C -1.282 173.731 174.900 0.190 0.000 1.349 81 G CA -0.110 45.112 45.100 0.203 0.000 0.792 81 G HN 0.580 nan 8.290 nan 0.000 0.481 82 T N -2.007 112.634 114.554 0.145 0.000 2.906 82 T HA 0.780 5.130 4.350 0.001 0.000 0.295 82 T C -1.538 173.284 174.700 0.204 0.000 1.075 82 T CA -0.610 61.585 62.100 0.158 0.000 1.005 82 T CB 2.935 71.857 68.868 0.091 0.000 1.136 82 T HN 0.669 nan 8.240 nan 0.000 0.498 83 D N -0.077 120.446 120.400 0.205 0.000 2.671 83 D HA 0.327 4.968 4.640 0.001 0.000 0.273 83 D C -1.030 175.368 176.300 0.164 0.000 1.264 83 D CA -0.627 53.501 54.000 0.213 0.000 0.788 83 D CB 1.790 42.771 40.800 0.301 0.000 1.324 83 D HN 0.697 nan 8.370 nan 0.000 0.424 84 L N 1.026 122.332 121.223 0.138 0.000 2.331 84 L HA 0.522 4.862 4.340 0.001 0.000 0.278 84 L C -0.079 176.864 176.870 0.122 0.000 1.106 84 L CA -0.599 54.309 54.840 0.112 0.000 0.824 84 L CB 1.141 43.249 42.059 0.082 0.000 1.142 84 L HN 0.072 nan 8.230 nan 0.000 0.443 85 V N 1.932 121.932 119.914 0.144 0.000 2.823 85 V HA 0.610 4.731 4.120 0.001 0.000 0.312 85 V C -0.240 175.925 176.094 0.119 0.000 1.072 85 V CA -0.442 61.950 62.300 0.154 0.000 0.937 85 V CB 2.168 34.154 31.823 0.272 0.000 1.013 85 V HN 0.852 nan 8.190 nan 0.000 0.430 86 S N 2.986 118.725 115.700 0.066 0.000 2.588 86 S HA 0.738 5.208 4.470 0.001 0.000 0.275 86 S C -0.928 173.675 174.600 0.004 0.000 1.130 86 S CA -0.549 57.675 58.200 0.040 0.000 0.855 86 S CB 1.965 65.175 63.200 0.017 0.000 1.116 86 S HN 0.557 nan 8.310 nan 0.000 0.472 87 I N 2.546 123.116 120.570 -0.001 0.000 2.495 87 I HA 0.278 4.448 4.170 0.001 0.000 0.277 87 I C -2.095 173.986 176.117 -0.059 0.000 1.045 87 I CA -2.174 59.111 61.300 -0.024 0.000 1.135 87 I CB 1.793 39.796 38.000 0.005 0.000 1.241 87 I HN 0.380 nan 8.210 nan 0.000 0.469 88 P HA -0.207 nan 4.420 nan 0.000 0.217 88 P C 0.575 177.612 177.300 -0.439 0.000 1.158 88 P CA 1.652 64.562 63.100 -0.316 0.000 0.887 88 P CB 0.031 31.471 31.700 -0.433 0.000 0.792 89 H N -1.552 117.538 119.070 0.033 0.000 2.507 89 H HA 0.520 5.076 4.556 0.001 0.000 0.281 89 H C 1.015 176.367 175.328 0.040 0.000 1.160 89 H CA 0.048 56.118 56.048 0.035 0.000 0.981 89 H CB -0.090 29.692 29.762 0.034 0.000 1.665 89 H HN 0.119 nan 8.280 nan 0.000 0.554 90 G N 0.940 109.788 108.800 0.079 0.000 3.247 90 G HA2 0.326 4.286 3.960 0.001 0.000 0.226 90 G HA3 0.326 4.286 3.960 0.001 0.000 0.226 90 G C -2.609 172.330 174.900 0.066 0.000 1.220 90 G CA -1.308 43.842 45.100 0.083 0.000 0.875 90 G HN -0.057 nan 8.290 nan 0.000 0.606 91 P HA 0.097 nan 4.420 nan 0.000 0.271 91 P C -0.762 176.554 177.300 0.027 0.000 1.218 91 P CA -0.387 62.741 63.100 0.046 0.000 0.780 91 P CB 0.896 32.619 31.700 0.038 0.000 0.901 92 N N 2.223 120.937 118.700 0.023 0.000 2.819 92 N HA 0.176 4.916 4.740 0.001 0.000 0.284 92 N C -0.513 174.999 175.510 0.003 0.000 1.196 92 N CA 0.072 53.129 53.050 0.012 0.000 1.114 92 N CB -0.740 37.757 38.487 0.016 0.000 1.437 92 N HN 0.227 nan 8.380 nan 0.000 0.518 93 V N -0.710 119.203 119.914 -0.002 0.000 3.159 93 V HA 0.691 4.811 4.120 0.001 0.000 0.308 93 V C -0.235 175.855 176.094 -0.007 0.000 1.190 93 V CA -0.772 61.518 62.300 -0.018 0.000 1.037 93 V CB 1.939 33.734 31.823 -0.045 0.000 1.060 93 V HN 0.143 nan 8.190 nan 0.000 0.437 94 T N 2.182 116.726 114.554 -0.015 0.000 2.879 94 T HA 0.752 5.102 4.350 0.001 0.000 0.290 94 T C -0.561 174.130 174.700 -0.015 0.000 0.993 94 T CA -0.262 61.841 62.100 0.005 0.000 0.975 94 T CB 1.380 70.254 68.868 0.010 0.000 0.981 94 T HN 1.668 nan 8.240 nan 0.000 0.439 95 V N 1.548 121.465 119.914 0.006 0.000 2.962 95 V HA 0.750 4.870 4.120 0.001 0.000 0.313 95 V C -0.492 175.618 176.094 0.027 0.000 1.099 95 V CA -1.485 60.793 62.300 -0.038 0.000 0.971 95 V CB 2.003 33.725 31.823 -0.168 0.000 1.028 95 V HN 0.841 nan 8.190 nan 0.000 0.430 96 R N 2.615 123.120 120.500 0.008 0.000 2.202 96 R HA 0.790 5.130 4.340 0.001 0.000 0.334 96 R C -0.250 176.088 176.300 0.063 0.000 1.036 96 R CA 0.348 56.480 56.100 0.054 0.000 0.878 96 R CB 0.816 31.137 30.300 0.035 0.000 1.067 96 R HN 1.245 nan 8.270 nan 0.000 0.457 97 A N 4.111 127.024 122.820 0.156 0.000 2.423 97 A HA 0.445 4.766 4.320 0.001 0.000 0.304 97 A C -0.939 176.797 177.584 0.253 0.000 1.104 97 A CA -1.067 51.098 52.037 0.213 0.000 0.757 97 A CB 1.224 20.469 19.000 0.409 0.000 1.313 97 A HN 0.767 nan 8.150 nan 0.000 0.423 98 N N 0.270 119.118 118.700 0.246 0.000 2.492 98 N HA 0.401 5.142 4.740 0.001 0.000 0.260 98 N C -0.845 174.832 175.510 0.277 0.000 1.215 98 N CA 0.635 53.819 53.050 0.223 0.000 0.923 98 N CB 0.551 39.153 38.487 0.192 0.000 1.092 98 N HN 0.513 nan 8.380 nan 0.000 0.448 99 I N 0.637 121.310 120.570 0.171 0.000 2.571 99 I HA 0.275 4.445 4.170 0.001 0.000 0.289 99 I C -0.537 175.598 176.117 0.031 0.000 1.115 99 I CA -0.976 60.327 61.300 0.004 0.000 1.045 99 I CB 1.945 39.892 38.000 -0.088 0.000 1.238 99 I HN 0.361 nan 8.210 nan 0.000 0.424 100 A N 4.964 127.750 122.820 -0.058 0.000 2.279 100 A HA 0.759 5.079 4.320 0.001 0.000 0.306 100 A C 0.310 177.815 177.584 -0.132 0.000 1.300 100 A CA -0.396 51.630 52.037 -0.018 0.000 0.925 100 A CB 0.513 19.532 19.000 0.032 0.000 1.152 100 A HN 0.812 nan 8.150 nan 0.000 0.544 101 A N 4.033 126.858 122.820 0.008 0.000 2.376 101 A HA 0.520 4.841 4.320 0.001 0.000 0.298 101 A C 0.126 177.689 177.584 -0.035 0.000 1.271 101 A CA -0.285 51.765 52.037 0.022 0.000 0.926 101 A CB -0.452 18.574 19.000 0.043 0.000 1.141 101 A HN 0.770 nan 8.150 nan 0.000 0.539 102 I N 3.550 124.054 120.570 -0.111 0.000 2.505 102 I HA 0.060 4.231 4.170 0.001 0.000 0.287 102 I C 1.524 177.668 176.117 0.044 0.000 1.104 102 I CA 0.332 61.589 61.300 -0.072 0.000 1.387 102 I CB 0.996 38.910 38.000 -0.142 0.000 1.404 102 I HN 0.850 nan 8.210 nan 0.000 0.528 103 T N 1.156 115.762 114.554 0.087 0.000 2.990 103 T HA 0.265 4.615 4.350 0.001 0.000 0.249 103 T C 0.530 175.290 174.700 0.100 0.000 1.039 103 T CA -0.072 62.064 62.100 0.061 0.000 1.036 103 T CB 0.478 69.371 68.868 0.042 0.000 0.994 103 T HN 0.414 nan 8.240 nan 0.000 0.489 104 E N 1.448 121.746 120.200 0.163 0.000 2.356 104 E HA 0.641 4.991 4.350 0.001 0.000 0.275 104 E C -1.180 175.567 176.600 0.245 0.000 0.904 104 E CA -0.512 55.992 56.400 0.175 0.000 0.757 104 E CB 2.383 32.161 29.700 0.130 0.000 1.232 104 E HN 0.429 nan 8.360 nan 0.000 0.442 105 S N 0.496 116.349 115.700 0.257 0.000 2.565 105 S HA 0.617 5.088 4.470 0.001 0.000 0.269 105 S C -1.646 173.101 174.600 0.244 0.000 1.153 105 S CA -0.959 57.400 58.200 0.264 0.000 0.835 105 S CB 2.358 65.699 63.200 0.235 0.000 1.122 105 S HN 0.329 nan 8.310 nan 0.000 0.462 106 D N 0.360 120.897 120.400 0.228 0.000 2.602 106 D HA 0.415 5.055 4.640 0.001 0.000 0.245 106 D C -0.778 175.652 176.300 0.217 0.000 1.325 106 D CA -0.366 53.754 54.000 0.199 0.000 0.952 106 D CB 0.686 41.577 40.800 0.152 0.000 1.317 106 D HN 0.746 nan 8.370 nan 0.000 0.577 107 K N 1.977 122.509 120.400 0.221 0.000 3.160 107 K HA -0.255 4.065 4.320 0.001 0.000 0.280 107 K C 0.161 176.911 176.600 0.250 0.000 1.154 107 K CA 0.648 57.065 56.287 0.217 0.000 0.822 107 K CB -1.414 31.190 32.500 0.173 0.000 1.239 107 K HN 0.426 nan 8.250 nan 0.000 0.489 108 F N 0.439 120.424 119.950 0.058 0.000 2.287 108 F HA 0.262 4.790 4.527 0.001 0.000 0.276 108 F C 0.718 176.499 175.800 -0.031 0.000 1.047 108 F CA 0.049 58.039 58.000 -0.015 0.000 1.194 108 F CB 0.140 39.050 39.000 -0.150 0.000 1.118 108 F HN -0.052 nan 8.300 nan 0.000 0.556 109 F N 2.156 122.009 119.950 -0.161 0.000 2.563 109 F HA 0.196 4.724 4.527 0.001 0.000 0.363 109 F C 0.147 175.812 175.800 -0.225 0.000 1.123 109 F CA 0.001 57.700 58.000 -0.500 0.000 1.307 109 F CB 0.126 38.801 39.000 -0.543 0.000 1.115 109 F HN -0.209 nan 8.300 nan 0.000 0.592 110 I N 2.678 123.046 120.570 -0.336 0.000 2.378 110 I HA 0.144 4.314 4.170 0.001 0.000 0.291 110 I C -0.015 175.759 176.117 -0.573 0.000 0.992 110 I CA -0.661 60.453 61.300 -0.309 0.000 1.154 110 I CB 1.457 39.305 38.000 -0.253 0.000 1.315 110 I HN 0.600 nan 8.210 nan 0.000 0.448 111 N N 4.357 122.474 118.700 -0.972 0.000 2.447 111 N HA 0.076 4.816 4.740 0.001 0.000 0.263 111 N C 1.115 176.270 175.510 -0.592 0.000 1.226 111 N CA 1.027 53.356 53.050 -1.201 0.000 0.906 111 N CB 0.518 38.021 38.487 -1.640 0.000 1.060 111 N HN 0.985 nan 8.380 nan 0.000 0.468 112 G N 1.637 110.157 108.800 -0.466 0.000 2.212 112 G HA2 -0.377 3.583 3.960 0.001 0.000 0.266 112 G HA3 -0.377 3.583 3.960 0.001 0.000 0.266 112 G C 0.979 175.721 174.900 -0.262 0.000 0.978 112 G CA 0.717 45.644 45.100 -0.288 0.000 0.632 112 G HN 0.781 nan 8.290 nan 0.000 0.537 113 S N 0.256 115.731 115.700 -0.376 0.000 2.442 113 S HA -0.061 4.409 4.470 0.001 0.000 0.236 113 S C 1.383 175.833 174.600 -0.250 0.000 1.007 113 S CA 1.449 59.469 58.200 -0.301 0.000 0.965 113 S CB -0.294 62.569 63.200 -0.560 0.000 0.773 113 S HN 1.738 nan 8.310 nan 0.000 0.504 114 N N 0.333 118.786 118.700 -0.412 0.000 2.878 114 N HA -0.122 4.618 4.740 0.001 0.000 0.247 114 N C -0.396 174.751 175.510 -0.606 0.000 1.021 114 N CA 1.488 54.298 53.050 -0.400 0.000 0.873 114 N CB -1.796 36.587 38.487 -0.173 0.000 1.128 114 N HN 0.888 nan 8.380 nan 0.000 0.571 115 W N -0.757 120.228 121.300 -0.525 0.000 2.706 115 W HA 0.684 5.344 4.660 0.000 0.000 0.346 115 W C 0.047 176.403 176.519 -0.272 0.000 1.071 115 W CA -0.675 56.377 57.345 -0.488 0.000 1.206 115 W CB 0.582 29.830 29.460 -0.354 0.000 1.413 115 W HN -0.024 nan 8.180 nan 0.000 0.542 116 E N 1.254 121.522 120.200 0.114 0.000 2.601 116 E HA 0.356 4.707 4.350 0.001 0.000 0.219 116 E C 0.529 177.299 176.600 0.284 0.000 0.964 116 E CA -0.043 56.362 56.400 0.008 0.000 1.050 116 E CB 1.482 31.124 29.700 -0.098 0.000 1.068 116 E HN 0.614 nan 8.360 nan 0.000 0.496 117 G N 0.296 109.378 108.800 0.471 0.000 2.649 117 G HA2 0.644 4.604 3.960 0.001 0.000 0.290 117 G HA3 0.644 4.604 3.960 0.001 0.000 0.290 117 G C -1.802 173.263 174.900 0.275 0.000 1.426 117 G CA -0.687 44.627 45.100 0.357 0.000 0.794 117 G HN 0.068 nan 8.290 nan 0.000 0.483 118 I N -0.164 120.532 120.570 0.210 0.000 2.619 118 I HA 0.616 4.786 4.170 0.001 0.000 0.292 118 I C -1.583 174.669 176.117 0.224 0.000 1.100 118 I CA -1.188 60.184 61.300 0.120 0.000 1.043 118 I CB 2.102 40.235 38.000 0.221 0.000 1.239 118 I HN 0.434 nan 8.210 nan 0.000 0.420 119 L N 8.022 129.293 121.223 0.080 0.000 2.313 119 L HA 0.613 4.954 4.340 0.001 0.000 0.273 119 L C 0.083 176.950 176.870 -0.007 0.000 1.028 119 L CA -0.064 54.782 54.840 0.010 0.000 0.871 119 L CB 0.865 42.772 42.059 -0.253 0.000 1.242 119 L HN 0.632 nan 8.230 nan 0.000 0.434 120 G N 4.954 113.817 108.800 0.105 0.000 2.367 120 G HA2 0.342 4.302 3.960 0.001 0.000 0.280 120 G HA3 0.342 4.302 3.960 0.001 0.000 0.280 120 G C 0.452 175.370 174.900 0.030 0.000 1.175 120 G CA -0.355 44.800 45.100 0.092 0.000 1.001 120 G HN 0.730 nan 8.290 nan 0.000 0.437 121 L N 2.063 123.262 121.223 -0.040 0.000 2.607 121 L HA 0.265 4.606 4.340 0.001 0.000 0.228 121 L C 1.876 178.745 176.870 -0.002 0.000 1.123 121 L CA -0.136 54.644 54.840 -0.101 0.000 0.890 121 L CB -0.075 41.727 42.059 -0.429 0.000 1.103 121 L HN 0.585 nan 8.230 nan 0.000 0.468 122 A N -0.925 121.868 122.820 -0.046 0.000 2.250 122 A HA 0.411 4.731 4.320 0.001 0.000 0.283 122 A C -0.656 176.707 177.584 -0.368 0.000 1.206 122 A CA -0.187 51.636 52.037 -0.357 0.000 0.840 122 A CB 0.040 18.924 19.000 -0.193 0.000 1.220 122 A HN 0.107 nan 8.150 nan 0.000 0.505 123 Y N -1.364 118.824 120.300 -0.186 0.000 2.300 123 Y HA 0.403 4.953 4.550 0.001 0.000 0.328 123 Y C 1.700 177.584 175.900 -0.026 0.000 1.270 123 Y CA 0.211 58.272 58.100 -0.065 0.000 1.352 123 Y CB 0.703 39.129 38.460 -0.056 0.000 1.286 123 Y HN 0.703 nan 8.280 nan 0.000 0.536 124 A N 1.129 124.066 122.820 0.195 0.000 1.958 124 A HA -0.346 3.975 4.320 0.001 0.000 0.221 124 A C 2.045 179.678 177.584 0.081 0.000 1.178 124 A CA 2.239 54.345 52.037 0.114 0.000 0.642 124 A CB -0.931 18.134 19.000 0.107 0.000 0.816 124 A HN 0.963 nan 8.150 nan 0.000 0.453 125 E N 0.574 120.832 120.200 0.098 0.000 2.147 125 E HA -0.219 4.131 4.350 0.001 0.000 0.199 125 E C 1.519 178.151 176.600 0.053 0.000 1.005 125 E CA 1.961 58.408 56.400 0.079 0.000 0.810 125 E CB -0.469 29.305 29.700 0.123 0.000 0.736 125 E HN 0.834 nan 8.360 nan 0.000 0.460 126 I N -2.488 118.080 120.570 -0.003 0.000 3.928 126 I HA 0.456 4.627 4.170 0.001 0.000 0.335 126 I C 0.584 176.654 176.117 -0.078 0.000 1.325 126 I CA -0.425 60.815 61.300 -0.099 0.000 1.107 126 I CB 0.173 37.952 38.000 -0.368 0.000 1.014 126 I HN 0.061 nan 8.210 nan 0.000 0.400 127 A N 1.993 124.801 122.820 -0.020 0.000 2.407 127 A HA 0.574 4.895 4.320 0.001 0.000 0.248 127 A C 0.118 177.685 177.584 -0.027 0.000 1.082 127 A CA -0.291 51.745 52.037 -0.002 0.000 0.785 127 A CB 0.404 19.432 19.000 0.046 0.000 1.020 127 A HN 0.341 nan 8.150 nan 0.000 0.489 128 R N 1.405 121.876 120.500 -0.048 0.000 2.604 128 R HA 0.385 4.725 4.340 0.001 0.000 0.287 128 R C -2.246 174.049 176.300 -0.007 0.000 0.970 128 R CA -2.276 53.779 56.100 -0.074 0.000 0.946 128 R CB 0.546 30.724 30.300 -0.202 0.000 1.127 128 R HN 0.408 nan 8.270 nan 0.000 0.473 129 P HA -0.090 nan 4.420 nan 0.000 0.221 129 P C -0.618 176.680 177.300 -0.004 0.000 1.150 129 P CA 1.180 64.278 63.100 -0.004 0.000 0.800 129 P CB 0.355 32.067 31.700 0.020 0.000 0.787 130 D N -3.740 116.665 120.400 0.009 0.000 2.779 130 D HA 0.071 4.711 4.640 0.001 0.000 0.331 130 D C -0.502 175.812 176.300 0.023 0.000 1.331 130 D CA -0.697 53.310 54.000 0.012 0.000 0.866 130 D CB -0.433 40.375 40.800 0.014 0.000 1.409 130 D HN -0.240 nan 8.370 nan 0.000 0.486 131 D N -0.939 119.476 120.400 0.024 0.000 2.392 131 D HA -0.081 4.559 4.640 0.001 0.000 0.228 131 D C 1.312 177.635 176.300 0.039 0.000 1.003 131 D CA 0.904 54.925 54.000 0.035 0.000 0.917 131 D CB -0.225 40.594 40.800 0.032 0.000 0.890 131 D HN 0.292 nan 8.370 nan 0.000 0.532 132 S N -0.450 115.271 115.700 0.035 0.000 2.436 132 S HA -0.050 4.421 4.470 0.001 0.000 0.228 132 S C 0.887 175.515 174.600 0.047 0.000 1.014 132 S CA -0.459 57.762 58.200 0.036 0.000 0.950 132 S CB -0.473 62.745 63.200 0.030 0.000 0.784 132 S HN 0.263 nan 8.310 nan 0.000 0.504 133 L N 3.463 124.719 121.223 0.055 0.000 2.433 133 L HA 0.335 4.675 4.340 0.001 0.000 0.284 133 L C 0.229 177.149 176.870 0.083 0.000 1.120 133 L CA -0.112 54.772 54.840 0.073 0.000 0.879 133 L CB -0.205 41.905 42.059 0.084 0.000 1.232 133 L HN 0.306 nan 8.230 nan 0.000 0.454 134 E N 6.704 126.950 120.200 0.078 0.000 2.493 134 E HA 0.075 4.425 4.350 0.001 0.000 0.255 134 E C -2.130 174.532 176.600 0.103 0.000 0.999 134 E CA -1.390 55.056 56.400 0.077 0.000 0.934 134 E CB 0.537 30.267 29.700 0.051 0.000 0.940 134 E HN 0.453 nan 8.360 nan 0.000 0.473 135 P HA -0.051 nan 4.420 nan 0.000 0.270 135 P C -0.074 177.310 177.300 0.140 0.000 1.223 135 P CA -0.144 63.044 63.100 0.147 0.000 0.785 135 P CB 0.381 32.155 31.700 0.123 0.000 0.923 136 F N 1.477 121.446 119.950 0.031 0.000 2.095 136 F HA -0.206 4.322 4.527 0.001 0.000 0.298 136 F C 1.986 177.746 175.800 -0.067 0.000 1.104 136 F CA 1.488 59.451 58.000 -0.061 0.000 1.232 136 F CB -0.665 38.187 39.000 -0.246 0.000 0.987 136 F HN 0.198 nan 8.300 nan 0.000 0.475 137 F N 1.313 121.215 119.950 -0.081 0.000 2.216 137 F HA -0.166 4.361 4.527 0.001 0.000 0.300 137 F C 1.938 177.640 175.800 -0.164 0.000 1.085 137 F CA 2.077 59.981 58.000 -0.160 0.000 1.326 137 F CB -0.641 38.335 39.000 -0.041 0.000 1.027 137 F HN 0.029 nan 8.300 nan 0.000 0.497 138 D N -1.114 119.287 120.400 0.002 0.000 2.117 138 D HA -0.160 4.481 4.640 0.001 0.000 0.198 138 D C 2.377 178.582 176.300 -0.159 0.000 0.982 138 D CA 1.633 55.624 54.000 -0.014 0.000 0.828 138 D CB -0.179 40.657 40.800 0.060 0.000 0.967 138 D HN 0.127 nan 8.370 nan 0.000 0.464 139 S N 0.365 115.927 115.700 -0.231 0.000 2.356 139 S HA -0.149 4.322 4.470 0.001 0.000 0.223 139 S C 1.833 176.201 174.600 -0.386 0.000 1.032 139 S CA 0.483 58.523 58.200 -0.266 0.000 1.005 139 S CB -0.353 62.693 63.200 -0.257 0.000 0.867 139 S HN 0.194 nan 8.310 nan 0.000 0.449 140 L N 2.000 122.833 121.223 -0.650 0.000 2.012 140 L HA -0.083 4.258 4.340 0.001 0.000 0.210 140 L C 2.184 178.775 176.870 -0.466 0.000 1.073 140 L CA 1.672 56.110 54.840 -0.669 0.000 0.748 140 L CB -0.691 40.779 42.059 -0.981 0.000 0.891 140 L HN 0.138 nan 8.230 nan 0.000 0.431 141 V N -0.344 119.303 119.914 -0.445 0.000 2.307 141 V HA -0.272 3.848 4.120 0.001 0.000 0.245 141 V C 2.558 178.561 176.094 -0.151 0.000 1.045 141 V CA 2.138 64.287 62.300 -0.252 0.000 1.024 141 V CB -0.628 31.113 31.823 -0.136 0.000 0.651 141 V HN 0.454 nan 8.190 nan 0.000 0.449 142 K N -0.373 119.946 120.400 -0.135 0.000 2.209 142 K HA -0.166 4.154 4.320 0.001 0.000 0.204 142 K C 2.046 178.577 176.600 -0.116 0.000 1.048 142 K CA 1.264 57.497 56.287 -0.091 0.000 0.940 142 K CB -0.107 32.352 32.500 -0.068 0.000 0.729 142 K HN 0.535 nan 8.250 nan 0.000 0.451 143 Q N -0.153 119.548 119.800 -0.165 0.000 2.356 143 Q HA 0.018 4.359 4.340 0.001 0.000 0.205 143 Q C 0.373 176.245 176.000 -0.214 0.000 0.901 143 Q CA 0.482 56.184 55.803 -0.168 0.000 0.938 143 Q CB 1.033 29.674 28.738 -0.163 0.000 1.081 143 Q HN 0.307 nan 8.270 nan 0.000 0.517 144 T N -4.338 110.072 114.554 -0.239 0.000 2.716 144 T HA 0.281 4.631 4.350 0.001 0.000 0.286 144 T C -0.120 174.413 174.700 -0.278 0.000 1.052 144 T CA -0.763 61.160 62.100 -0.294 0.000 1.024 144 T CB 0.826 69.569 68.868 -0.207 0.000 1.349 144 T HN 0.090 nan 8.240 nan 0.000 0.525 145 H N -0.963 118.080 119.070 -0.045 0.000 2.519 145 H HA 0.479 5.036 4.556 0.001 0.000 0.289 145 H C 0.093 175.410 175.328 -0.017 0.000 1.040 145 H CA -0.496 55.537 56.048 -0.024 0.000 1.165 145 H CB 0.210 29.966 29.762 -0.010 0.000 1.462 145 H HN 0.213 nan 8.280 nan 0.000 0.555 146 V N 3.319 123.250 119.914 0.028 0.000 2.529 146 V HA 0.027 4.147 4.120 0.001 0.000 0.292 146 V C -1.794 174.332 176.094 0.055 0.000 1.028 146 V CA -1.511 60.803 62.300 0.024 0.000 1.074 146 V CB 0.582 32.364 31.823 -0.068 0.000 0.958 146 V HN 0.211 nan 8.190 nan 0.000 0.481 147 P HA 0.039 nan 4.420 nan 0.000 0.267 147 P C -0.017 177.408 177.300 0.208 0.000 1.200 147 P CA -0.234 62.944 63.100 0.129 0.000 0.772 147 P CB 0.282 32.054 31.700 0.119 0.000 0.855 148 N N 3.010 121.839 118.700 0.214 0.000 3.027 148 N HA 0.137 4.878 4.740 0.001 0.000 0.309 148 N C -0.845 174.870 175.510 0.342 0.000 1.222 148 N CA 0.423 53.681 53.050 0.346 0.000 1.187 148 N CB -1.195 37.442 38.487 0.251 0.000 1.458 148 N HN 0.353 nan 8.380 nan 0.000 0.535 149 L N 1.580 123.049 121.223 0.410 0.000 2.672 149 L HA 0.548 4.888 4.340 0.001 0.000 0.256 149 L C -1.859 175.154 176.870 0.239 0.000 0.946 149 L CA -0.913 54.028 54.840 0.168 0.000 0.889 149 L CB 1.008 43.116 42.059 0.080 0.000 1.441 149 L HN 0.143 nan 8.230 nan 0.000 0.418 150 F N 1.238 121.143 119.950 -0.074 0.000 2.645 150 F HA 0.901 5.429 4.527 0.001 0.000 0.310 150 F C -1.058 174.704 175.800 -0.062 0.000 1.102 150 F CA -0.464 57.496 58.000 -0.067 0.000 0.952 150 F CB 1.737 40.599 39.000 -0.230 0.000 1.326 150 F HN 0.470 nan 8.300 nan 0.000 0.456 151 S N 1.891 117.651 115.700 0.101 0.000 2.570 151 S HA 0.872 5.342 4.470 0.001 0.000 0.286 151 S C -1.572 173.094 174.600 0.110 0.000 1.099 151 S CA -0.843 57.301 58.200 -0.093 0.000 0.913 151 S CB 1.956 64.950 63.200 -0.343 0.000 1.085 151 S HN 0.872 nan 8.310 nan 0.000 0.480 152 L N 1.576 122.822 121.223 0.037 0.000 2.386 152 L HA 0.595 4.936 4.340 0.001 0.000 0.271 152 L C -0.507 176.466 176.870 0.173 0.000 0.993 152 L CA -0.419 54.498 54.840 0.129 0.000 0.819 152 L CB 2.152 44.285 42.059 0.122 0.000 1.294 152 L HN 0.788 nan 8.230 nan 0.000 0.414 153 Q N 4.611 124.511 119.800 0.166 0.000 2.394 153 Q HA 0.485 4.826 4.340 0.001 0.000 0.261 153 Q C -1.793 174.155 176.000 -0.085 0.000 1.023 153 Q CA -0.524 55.353 55.803 0.123 0.000 0.720 153 Q CB 1.329 30.133 28.738 0.111 0.000 1.241 153 Q HN 0.607 nan 8.270 nan 0.000 0.483 154 L N 3.235 124.325 121.223 -0.222 0.000 2.272 154 L HA 0.533 4.873 4.340 0.001 0.000 0.289 154 L C -0.614 176.047 176.870 -0.349 0.000 1.032 154 L CA -0.899 53.575 54.840 -0.610 0.000 0.810 154 L CB 1.268 42.719 42.059 -1.014 0.000 1.205 154 L HN 0.618 nan 8.230 nan 0.000 0.422 155 C N 2.977 122.156 119.300 -0.201 0.000 2.251 155 C HA 0.634 5.094 4.460 0.001 0.000 0.323 155 C C 1.098 176.150 174.990 0.103 0.000 1.241 155 C CA -0.859 58.147 59.018 -0.020 0.000 1.601 155 C CB 0.111 27.846 27.740 -0.009 0.000 2.251 155 C HN 0.944 nan 8.230 nan 0.000 0.488 156 G N 1.568 110.405 108.800 0.062 0.000 2.528 156 G HA2 0.524 4.484 3.960 0.001 0.000 0.289 156 G HA3 0.524 4.484 3.960 0.001 0.000 0.289 156 G C 0.548 175.404 174.900 -0.074 0.000 1.192 156 G CA 0.200 45.331 45.100 0.053 0.000 0.921 156 G HN 0.950 nan 8.290 nan 0.000 0.512 157 A N -1.512 121.200 122.820 -0.179 0.000 2.259 157 A HA 0.520 4.840 4.320 0.001 0.000 0.213 157 A C 1.891 179.231 177.584 -0.408 0.000 1.209 157 A CA 1.204 52.992 52.037 -0.414 0.000 0.910 157 A CB -0.124 18.425 19.000 -0.752 0.000 0.946 157 A HN 2.302 nan 8.150 nan 0.000 0.497 158 G N -1.194 107.513 108.800 -0.155 0.000 2.234 158 G HA2 -0.259 3.701 3.960 0.001 0.000 0.260 158 G HA3 -0.259 3.701 3.960 0.001 0.000 0.260 158 G C 0.145 175.226 174.900 0.302 0.000 0.987 158 G CA 0.757 45.915 45.100 0.096 0.000 0.625 158 G HN 1.537 nan 8.290 nan 0.000 0.532 159 F N -1.161 118.855 119.950 0.111 0.000 2.645 159 F HA 0.826 5.354 4.527 0.001 0.000 0.310 159 F C -2.731 173.080 175.800 0.018 0.000 1.102 159 F CA -2.754 55.285 58.000 0.065 0.000 0.952 159 F CB 0.871 39.907 39.000 0.061 0.000 1.326 159 F HN -0.004 nan 8.300 nan 0.000 0.456 160 P HA 0.390 nan 4.420 nan 0.000 0.274 160 P C -1.206 176.166 177.300 0.121 0.000 1.231 160 P CA -0.195 62.940 63.100 0.058 0.000 0.790 160 P CB 1.804 33.522 31.700 0.029 0.000 0.951 161 L N 1.855 123.097 121.223 0.031 0.000 2.381 161 L HA 0.443 4.783 4.340 0.001 0.000 0.268 161 L C 1.076 177.964 176.870 0.029 0.000 0.997 161 L CA -0.916 53.956 54.840 0.054 0.000 0.818 161 L CB 1.931 43.991 42.059 0.002 0.000 1.310 161 L HN 0.484 nan 8.230 nan 0.000 0.416 162 N N 0.611 119.333 118.700 0.038 0.000 2.405 162 N HA 0.088 4.828 4.740 0.001 0.000 0.269 162 N C 0.499 176.018 175.510 0.015 0.000 1.249 162 N CA -0.720 52.342 53.050 0.019 0.000 0.974 162 N CB 0.995 39.495 38.487 0.021 0.000 1.204 162 N HN 0.554 nan 8.380 nan 0.000 0.565 163 Q N 0.714 120.519 119.800 0.008 0.000 2.047 163 Q HA -0.285 4.055 4.340 0.001 0.000 0.211 163 Q C 2.133 178.146 176.000 0.021 0.000 1.005 163 Q CA 3.226 59.036 55.803 0.011 0.000 0.866 163 Q CB -0.687 28.055 28.738 0.007 0.000 0.938 163 Q HN 0.805 nan 8.270 nan 0.000 0.414 164 S N -0.782 114.930 115.700 0.020 0.000 2.356 164 S HA -0.188 4.282 4.470 0.001 0.000 0.223 164 S C 1.876 176.493 174.600 0.029 0.000 1.032 164 S CA 1.262 59.476 58.200 0.023 0.000 1.005 164 S CB -0.561 62.649 63.200 0.018 0.000 0.867 164 S HN 0.531 nan 8.310 nan 0.000 0.449 165 E N 0.821 121.041 120.200 0.032 0.000 2.058 165 E HA -0.100 4.250 4.350 0.001 0.000 0.194 165 E C 2.143 178.761 176.600 0.029 0.000 0.997 165 E CA 1.520 57.944 56.400 0.039 0.000 0.801 165 E CB -0.408 29.326 29.700 0.058 0.000 0.746 165 E HN 0.422 nan 8.360 nan 0.000 0.450 166 V N 1.260 121.188 119.914 0.023 0.000 2.594 166 V HA -0.221 3.900 4.120 0.001 0.000 0.253 166 V C 2.109 178.226 176.094 0.040 0.000 1.069 166 V CA 1.305 63.614 62.300 0.015 0.000 1.082 166 V CB -0.370 31.462 31.823 0.014 0.000 0.680 166 V HN 0.285 nan 8.190 nan 0.000 0.469 167 L N -0.163 121.092 121.223 0.053 0.000 2.341 167 L HA 0.123 4.463 4.340 0.001 0.000 0.214 167 L C 2.158 179.059 176.870 0.052 0.000 1.115 167 L CA 1.042 55.926 54.840 0.074 0.000 0.820 167 L CB -0.401 41.698 42.059 0.067 0.000 0.944 167 L HN 0.335 nan 8.230 nan 0.000 0.452 168 A N -0.547 122.294 122.820 0.034 0.000 2.423 168 A HA 0.253 4.574 4.320 0.001 0.000 0.246 168 A C 0.699 178.292 177.584 0.015 0.000 1.278 168 A CA 0.011 52.062 52.037 0.025 0.000 0.903 168 A CB -0.104 18.910 19.000 0.024 0.000 0.997 168 A HN 0.328 nan 8.150 nan 0.000 0.510 169 S N -1.179 114.526 115.700 0.008 0.000 2.568 169 S HA 0.662 5.132 4.470 0.001 0.000 0.293 169 S C -0.460 174.126 174.600 -0.023 0.000 1.089 169 S CA -0.678 57.520 58.200 -0.003 0.000 0.945 169 S CB 1.488 64.688 63.200 0.000 0.000 1.077 169 S HN 0.128 nan 8.310 nan 0.000 0.485 170 V N 1.828 121.728 119.914 -0.024 0.000 2.715 170 V HA 0.457 4.577 4.120 0.001 0.000 0.299 170 V C 1.401 177.482 176.094 -0.023 0.000 1.054 170 V CA 0.718 62.998 62.300 -0.034 0.000 1.077 170 V CB 1.058 32.863 31.823 -0.030 0.000 0.972 170 V HN 1.212 nan 8.190 nan 0.000 0.484 171 G N 1.734 110.523 108.800 -0.019 0.000 3.228 171 G HA2 0.604 4.564 3.960 0.001 0.000 0.245 171 G HA3 0.604 4.564 3.960 0.001 0.000 0.245 171 G C 0.405 175.356 174.900 0.085 0.000 1.051 171 G CA 0.540 45.683 45.100 0.071 0.000 0.809 171 G HN 1.385 nan 8.290 nan 0.000 0.531 172 G N -0.711 108.088 108.800 -0.001 0.000 2.325 172 G HA2 0.374 4.335 3.960 0.001 0.000 0.285 172 G HA3 0.374 4.335 3.960 0.001 0.000 0.285 172 G C -1.192 173.696 174.900 -0.021 0.000 1.303 172 G CA -0.132 44.947 45.100 -0.036 0.000 0.970 172 G HN 0.729 nan 8.290 nan 0.000 0.490 173 S N -0.534 115.165 115.700 -0.002 0.000 2.541 173 S HA 0.725 5.195 4.470 0.001 0.000 0.280 173 S C -0.417 174.229 174.600 0.078 0.000 1.112 173 S CA -0.368 57.855 58.200 0.037 0.000 0.925 173 S CB 1.754 64.981 63.200 0.046 0.000 1.067 173 S HN 1.061 nan 8.310 nan 0.000 0.479 174 M N 4.206 123.856 119.600 0.085 0.000 2.018 174 M HA 0.482 4.962 4.480 0.001 0.000 0.311 174 M C -1.787 174.601 176.300 0.147 0.000 0.928 174 M CA -0.660 54.706 55.300 0.110 0.000 0.911 174 M CB 0.192 32.820 32.600 0.048 0.000 1.447 174 M HN 0.425 nan 8.290 nan 0.000 0.407 175 I N 6.370 127.059 120.570 0.199 0.000 2.322 175 I HA 0.253 4.423 4.170 0.001 0.000 0.292 175 I C -0.127 176.132 176.117 0.237 0.000 1.060 175 I CA -0.340 61.079 61.300 0.199 0.000 1.309 175 I CB 0.228 38.359 38.000 0.219 0.000 1.415 175 I HN 0.744 nan 8.210 nan 0.000 0.492 176 I N 5.640 126.347 120.570 0.228 0.000 2.312 176 I HA 0.361 4.532 4.170 0.001 0.000 0.291 176 I C 1.184 177.465 176.117 0.273 0.000 1.031 176 I CA 0.133 61.616 61.300 0.306 0.000 1.293 176 I CB 0.966 39.118 38.000 0.255 0.000 1.403 176 I HN 0.874 nan 8.210 nan 0.000 0.484 177 G N 3.977 112.985 108.800 0.346 0.000 2.175 177 G HA2 -0.115 3.846 3.960 0.001 0.000 0.244 177 G HA3 -0.115 3.846 3.960 0.001 0.000 0.244 177 G C 0.223 175.231 174.900 0.181 0.000 0.982 177 G CA -0.213 45.040 45.100 0.254 0.000 0.641 177 G HN 1.100 nan 8.290 nan 0.000 0.527 178 G N -1.227 107.676 108.800 0.171 0.000 2.561 178 G HA2 0.668 4.628 3.960 0.001 0.000 0.310 178 G HA3 0.668 4.628 3.960 0.001 0.000 0.310 178 G C -1.490 173.486 174.900 0.126 0.000 1.292 178 G CA -0.424 44.754 45.100 0.131 0.000 0.811 178 G HN 0.755 nan 8.290 nan 0.000 0.482 179 I N 0.624 121.268 120.570 0.124 0.000 2.545 179 I HA 0.370 4.540 4.170 0.001 0.000 0.292 179 I C -1.431 174.780 176.117 0.156 0.000 1.040 179 I CA -0.689 60.708 61.300 0.161 0.000 1.068 179 I CB 2.499 40.536 38.000 0.062 0.000 1.251 179 I HN 0.344 nan 8.210 nan 0.000 0.424 180 D N 4.967 125.491 120.400 0.207 0.000 2.453 180 D HA 0.204 4.845 4.640 0.001 0.000 0.238 180 D C 0.961 177.252 176.300 -0.015 0.000 1.088 180 D CA -0.333 53.716 54.000 0.081 0.000 0.854 180 D CB 0.859 41.688 40.800 0.049 0.000 1.076 180 D HN 0.558 nan 8.370 nan 0.000 0.533 181 H N 1.618 120.731 119.070 0.073 0.000 2.460 181 H HA -0.135 4.421 4.556 0.001 0.000 0.297 181 H C 1.777 176.892 175.328 -0.356 0.000 1.103 181 H CA 1.528 57.483 56.048 -0.156 0.000 1.292 181 H CB 0.259 29.940 29.762 -0.134 0.000 1.376 181 H HN 0.386 nan 8.280 nan 0.000 0.531 182 S N 0.492 116.123 115.700 -0.115 0.000 2.607 182 S HA 0.023 4.494 4.470 0.001 0.000 0.224 182 S C 1.837 176.318 174.600 -0.199 0.000 0.969 182 S CA 0.121 58.233 58.200 -0.147 0.000 0.927 182 S CB -0.408 62.744 63.200 -0.080 0.000 0.772 182 S HN 0.295 nan 8.310 nan 0.000 0.533 183 L N 0.109 121.154 121.223 -0.298 0.000 2.567 183 L HA 0.348 4.688 4.340 0.001 0.000 0.225 183 L C 0.334 177.070 176.870 -0.224 0.000 1.119 183 L CA -0.246 54.368 54.840 -0.376 0.000 0.871 183 L CB -0.244 41.336 42.059 -0.798 0.000 1.036 183 L HN 0.579 nan 8.230 nan 0.000 0.459 184 Y N -2.391 117.748 120.300 -0.268 0.000 2.655 184 Y HA 0.689 5.239 4.550 0.001 0.000 0.336 184 Y C -0.331 175.567 175.900 -0.003 0.000 1.154 184 Y CA -1.555 56.499 58.100 -0.075 0.000 1.055 184 Y CB 0.823 39.308 38.460 0.042 0.000 1.295 184 Y HN -0.092 nan 8.280 nan 0.000 0.465 185 T N -1.309 113.317 114.554 0.121 0.000 2.910 185 T HA 0.797 5.147 4.350 0.001 0.000 0.287 185 T C 0.486 175.301 174.700 0.190 0.000 1.050 185 T CA -0.333 61.788 62.100 0.035 0.000 1.011 185 T CB 1.054 69.943 68.868 0.034 0.000 1.195 185 T HN 2.289 nan 8.240 nan 0.000 0.540 186 G N 1.323 110.198 108.800 0.123 0.000 2.641 186 G HA2 -0.004 3.957 3.960 0.001 0.000 0.254 186 G HA3 -0.004 3.957 3.960 0.001 0.000 0.254 186 G C 0.067 175.117 174.900 0.250 0.000 1.315 186 G CA -0.020 45.180 45.100 0.167 0.000 0.907 186 G HN 2.023 nan 8.290 nan 0.000 0.572 187 S N -1.200 114.633 115.700 0.222 0.000 2.713 187 S HA 0.777 5.247 4.470 0.001 0.000 0.283 187 S C 0.018 174.667 174.600 0.081 0.000 1.161 187 S CA -0.816 57.478 58.200 0.157 0.000 0.999 187 S CB 1.854 65.061 63.200 0.010 0.000 1.039 187 S HN 0.953 nan 8.310 nan 0.000 0.548 188 L N 1.271 122.413 121.223 -0.136 0.000 2.272 188 L HA 0.459 4.800 4.340 0.001 0.000 0.289 188 L C -1.258 175.278 176.870 -0.557 0.000 1.032 188 L CA -0.472 54.144 54.840 -0.373 0.000 0.810 188 L CB 0.769 42.515 42.059 -0.521 0.000 1.205 188 L HN 0.733 nan 8.230 nan 0.000 0.422 189 W N 2.686 123.574 121.300 -0.686 0.000 2.478 189 W HA 0.454 5.115 4.660 0.001 0.000 0.318 189 W C -0.592 175.329 176.519 -0.996 0.000 1.062 189 W CA -0.185 56.597 57.345 -0.938 0.000 1.210 189 W CB 1.126 29.631 29.460 -1.590 0.000 1.325 189 W HN 0.228 nan 8.180 nan 0.000 0.496 190 Y N 1.510 121.656 120.300 -0.257 0.000 2.387 190 Y HA 0.538 5.088 4.550 0.001 0.000 0.336 190 Y C 0.584 176.682 175.900 0.329 0.000 1.067 190 Y CA -0.679 57.423 58.100 0.002 0.000 1.114 190 Y CB 2.136 40.564 38.460 -0.054 0.000 1.208 190 Y HN 0.161 nan 8.280 nan 0.000 0.458 191 T N 4.401 119.288 114.554 0.556 0.000 2.876 191 T HA 0.520 4.870 4.350 0.001 0.000 0.289 191 T C -2.906 171.975 174.700 0.300 0.000 1.014 191 T CA -2.630 59.759 62.100 0.481 0.000 0.986 191 T CB 1.191 70.308 68.868 0.415 0.000 1.021 191 T HN 0.239 nan 8.240 nan 0.000 0.458 192 P HA 0.314 nan 4.420 nan 0.000 0.271 192 P C -0.549 176.858 177.300 0.179 0.000 1.218 192 P CA -0.277 62.927 63.100 0.173 0.000 0.780 192 P CB 0.354 32.138 31.700 0.139 0.000 0.901 193 I N 3.271 123.947 120.570 0.177 0.000 2.322 193 I HA 0.159 4.329 4.170 0.001 0.000 0.292 193 I C 1.975 178.196 176.117 0.174 0.000 1.060 193 I CA -0.098 61.334 61.300 0.219 0.000 1.309 193 I CB 0.545 38.702 38.000 0.261 0.000 1.415 193 I HN 0.444 nan 8.210 nan 0.000 0.492 194 R N 5.471 126.086 120.500 0.192 0.000 2.091 194 R HA -0.000 4.340 4.340 0.001 0.000 0.238 194 R C 0.708 177.081 176.300 0.121 0.000 1.136 194 R CA 1.354 57.547 56.100 0.157 0.000 0.959 194 R CB 0.314 30.727 30.300 0.188 0.000 0.856 194 R HN 0.552 nan 8.270 nan 0.000 0.437 195 R N 0.125 120.728 120.500 0.171 0.000 2.594 195 R HA 0.075 4.415 4.340 0.001 0.000 0.265 195 R C -1.640 174.742 176.300 0.137 0.000 1.070 195 R CA -0.414 55.729 56.100 0.072 0.000 0.909 195 R CB 1.630 31.902 30.300 -0.047 0.000 1.243 195 R HN 0.111 nan 8.270 nan 0.000 0.455 196 E N 4.442 124.560 120.200 -0.136 0.000 1.802 196 E HA 0.063 4.413 4.350 0.001 0.000 0.265 196 E C 0.116 176.608 176.600 -0.181 0.000 1.168 196 E CA 0.086 56.164 56.400 -0.537 0.000 1.033 196 E CB 0.201 29.231 29.700 -1.116 0.000 1.095 196 E HN 0.449 nan 8.360 nan 0.000 0.436 197 W N 1.535 122.767 121.300 -0.113 0.000 4.714 197 W HA 0.193 4.853 4.660 0.000 0.000 0.177 197 W C -0.316 176.186 176.519 -0.028 0.000 2.961 197 W CA -0.206 57.106 57.345 -0.055 0.000 1.926 197 W CB -0.447 28.961 29.460 -0.087 0.000 1.627 197 W HN 0.033 nan 8.180 nan 0.000 0.726 198 Y N 0.482 120.578 120.300 -0.341 0.000 2.344 198 Y HA 0.334 4.884 4.550 0.001 0.000 0.330 198 Y C -0.195 175.677 175.900 -0.048 0.000 1.330 198 Y CA -0.485 57.428 58.100 -0.312 0.000 1.479 198 Y CB 0.090 38.220 38.460 -0.550 0.000 1.428 198 Y HN -0.169 nan 8.280 nan 0.000 0.544 199 Y N 1.064 121.577 120.300 0.355 0.000 2.632 199 Y HA 0.120 4.670 4.550 0.001 0.000 0.336 199 Y C 0.353 176.424 175.900 0.285 0.000 1.237 199 Y CA -0.279 58.053 58.100 0.386 0.000 1.595 199 Y CB -0.157 38.559 38.460 0.427 0.000 1.508 199 Y HN 0.403 nan 8.280 nan 0.000 0.480 200 E N 2.912 123.345 120.200 0.389 0.000 2.283 200 E HA 0.480 4.830 4.350 0.001 0.000 0.278 200 E C -0.776 175.993 176.600 0.281 0.000 1.027 200 E CA -0.524 56.067 56.400 0.319 0.000 0.843 200 E CB 0.930 30.902 29.700 0.454 0.000 1.062 200 E HN 0.435 nan 8.360 nan 0.000 0.401 201 V N 1.351 121.394 119.914 0.214 0.000 3.156 201 V HA 0.630 4.750 4.120 0.001 0.000 0.310 201 V C -0.625 175.548 176.094 0.131 0.000 1.234 201 V CA -0.997 61.406 62.300 0.172 0.000 1.065 201 V CB 1.686 33.601 31.823 0.154 0.000 1.088 201 V HN 0.607 nan 8.190 nan 0.000 0.451 202 I N 1.631 122.258 120.570 0.094 0.000 2.410 202 I HA 0.480 4.650 4.170 0.001 0.000 0.286 202 I C -0.726 175.405 176.117 0.023 0.000 1.009 202 I CA -0.418 60.930 61.300 0.079 0.000 1.111 202 I CB 1.813 39.868 38.000 0.093 0.000 1.262 202 I HN 0.499 nan 8.210 nan 0.000 0.443 203 I N 6.566 127.157 120.570 0.034 0.000 2.395 203 I HA 0.095 4.266 4.170 0.001 0.000 0.289 203 I C 1.185 177.348 176.117 0.078 0.000 1.023 203 I CA -0.189 61.104 61.300 -0.012 0.000 1.350 203 I CB 1.572 39.554 38.000 -0.029 0.000 1.409 203 I HN 0.508 nan 8.210 nan 0.000 0.507 204 V N 2.805 122.736 119.914 0.029 0.000 3.645 204 V HA 0.403 4.524 4.120 0.001 0.000 0.275 204 V C 0.505 176.640 176.094 0.067 0.000 1.356 204 V CA 0.049 62.392 62.300 0.072 0.000 1.051 204 V CB -0.054 31.778 31.823 0.016 0.000 0.828 204 V HN 0.879 nan 8.190 nan 0.000 0.441 205 R N -0.457 120.014 120.500 -0.049 0.000 2.634 205 R HA 0.677 5.017 4.340 0.001 0.000 0.263 205 R C -2.481 173.631 176.300 -0.312 0.000 1.060 205 R CA -0.370 55.621 56.100 -0.183 0.000 0.898 205 R CB 2.608 32.575 30.300 -0.556 0.000 1.253 205 R HN 0.045 nan 8.270 nan 0.000 0.461 206 V N 2.603 122.268 119.914 -0.416 0.000 2.638 206 V HA 0.462 4.583 4.120 0.001 0.000 0.306 206 V C -0.809 175.195 176.094 -0.150 0.000 1.052 206 V CA -0.732 61.355 62.300 -0.356 0.000 0.885 206 V CB 1.948 33.388 31.823 -0.639 0.000 0.999 206 V HN 0.778 nan 8.190 nan 0.000 0.424 207 E N 4.347 124.515 120.200 -0.053 0.000 2.256 207 E HA 0.618 4.968 4.350 0.001 0.000 0.267 207 E C -1.417 175.181 176.600 -0.004 0.000 0.892 207 E CA -0.871 55.521 56.400 -0.013 0.000 0.775 207 E CB 2.684 32.412 29.700 0.046 0.000 1.207 207 E HN 0.387 nan 8.360 nan 0.000 0.420 208 I N 2.494 123.069 120.570 0.009 0.000 2.382 208 I HA 0.179 4.349 4.170 0.001 0.000 0.285 208 I C 0.196 176.345 176.117 0.054 0.000 1.007 208 I CA -0.321 61.001 61.300 0.037 0.000 1.142 208 I CB 0.533 38.549 38.000 0.026 0.000 1.289 208 I HN 0.769 nan 8.210 nan 0.000 0.453 209 N N 4.736 123.484 118.700 0.079 0.000 2.714 209 N HA -0.243 4.497 4.740 0.001 0.000 0.252 209 N C 1.182 176.723 175.510 0.051 0.000 1.014 209 N CA 0.627 53.723 53.050 0.077 0.000 0.735 209 N CB -0.354 38.184 38.487 0.084 0.000 0.924 209 N HN 1.152 nan 8.380 nan 0.000 0.540 210 G N -0.282 108.544 108.800 0.043 0.000 2.212 210 G HA2 -0.389 3.572 3.960 0.001 0.000 0.266 210 G HA3 -0.389 3.572 3.960 0.001 0.000 0.266 210 G C -0.110 174.799 174.900 0.015 0.000 0.978 210 G CA 0.742 45.862 45.100 0.033 0.000 0.632 210 G HN 0.609 nan 8.290 nan 0.000 0.537 211 Q N 0.957 120.764 119.800 0.011 0.000 2.296 211 Q HA 0.448 4.788 4.340 0.001 0.000 0.257 211 Q C -0.506 175.485 176.000 -0.015 0.000 0.942 211 Q CA -0.661 55.141 55.803 -0.003 0.000 0.939 211 Q CB 0.651 29.390 28.738 0.001 0.000 1.198 211 Q HN 0.232 nan 8.270 nan 0.000 0.429 212 D N 3.594 123.975 120.400 -0.030 0.000 2.450 212 D HA -0.068 4.572 4.640 0.001 0.000 0.247 212 D C 0.620 176.913 176.300 -0.013 0.000 1.162 212 D CA -0.026 53.949 54.000 -0.042 0.000 0.879 212 D CB 0.925 41.688 40.800 -0.062 0.000 1.163 212 D HN 0.591 nan 8.370 nan 0.000 0.472 213 L N 3.979 125.207 121.223 0.009 0.000 2.275 213 L HA 0.012 4.352 4.340 0.001 0.000 0.215 213 L C 1.416 178.324 176.870 0.062 0.000 1.119 213 L CA 1.031 55.899 54.840 0.046 0.000 0.790 213 L CB -0.864 41.250 42.059 0.092 0.000 0.919 213 L HN 0.759 nan 8.230 nan 0.000 0.443 214 K N -0.140 120.297 120.400 0.062 0.000 3.148 214 K HA -0.234 4.086 4.320 0.001 0.000 0.267 214 K C -0.269 176.331 176.600 -0.001 0.000 0.996 214 K CA 0.438 56.738 56.287 0.022 0.000 0.737 214 K CB -0.900 31.594 32.500 -0.011 0.000 1.308 214 K HN 0.319 nan 8.250 nan 0.000 0.470 215 M N 0.158 119.759 119.600 0.002 0.000 2.706 215 M HA 0.171 4.651 4.480 0.001 0.000 0.304 215 M C 0.133 176.259 176.300 -0.290 0.000 1.217 215 M CA -0.946 54.257 55.300 -0.162 0.000 0.922 215 M CB 0.864 33.324 32.600 -0.233 0.000 1.637 215 M HN 0.094 nan 8.290 nan 0.000 0.492 216 D N 0.812 121.042 120.400 -0.283 0.000 2.434 216 D HA 0.018 4.658 4.640 0.001 0.000 0.252 216 D C 1.102 177.140 176.300 -0.437 0.000 1.185 216 D CA -0.335 53.513 54.000 -0.254 0.000 0.886 216 D CB 0.880 41.567 40.800 -0.188 0.000 1.148 216 D HN 0.745 nan 8.370 nan 0.000 0.483 217 C N 3.834 122.933 119.300 -0.334 0.000 2.403 217 C HA -0.110 4.350 4.460 0.001 0.000 0.282 217 C C 2.188 177.030 174.990 -0.247 0.000 1.297 217 C CA 0.235 59.048 59.018 -0.342 0.000 1.785 217 C CB -0.793 26.943 27.740 -0.008 0.000 1.963 217 C HN 0.673 nan 8.230 nan 0.000 0.507 218 K N 0.710 121.018 120.400 -0.155 0.000 2.211 218 K HA -0.132 4.188 4.320 0.001 0.000 0.204 218 K C 2.177 178.733 176.600 -0.073 0.000 1.047 218 K CA 1.550 57.812 56.287 -0.041 0.000 0.935 218 K CB -0.150 32.350 32.500 -0.001 0.000 0.728 218 K HN 0.578 nan 8.250 nan 0.000 0.452 219 E N -0.134 119.925 120.200 -0.235 0.000 2.153 219 E HA -0.178 4.173 4.350 0.001 0.000 0.194 219 E C 1.759 178.352 176.600 -0.012 0.000 0.988 219 E CA 1.230 57.521 56.400 -0.182 0.000 0.811 219 E CB -0.196 29.332 29.700 -0.286 0.000 0.746 219 E HN 0.558 nan 8.360 nan 0.000 0.466 220 Y N 0.711 121.031 120.300 0.033 0.000 2.373 220 Y HA -0.026 4.524 4.550 0.001 0.000 0.293 220 Y C 1.517 177.439 175.900 0.037 0.000 1.129 220 Y CA 0.359 58.475 58.100 0.026 0.000 1.226 220 Y CB 0.188 38.649 38.460 0.001 0.000 1.000 220 Y HN 0.024 nan 8.280 nan 0.000 0.549 221 N N -0.841 117.976 118.700 0.194 0.000 2.282 221 N HA -0.048 4.693 4.740 0.001 0.000 0.240 221 N C -0.635 174.954 175.510 0.132 0.000 1.182 221 N CA -0.148 52.994 53.050 0.154 0.000 0.874 221 N CB 0.073 38.663 38.487 0.172 0.000 1.126 221 N HN 0.172 nan 8.380 nan 0.000 0.516 222 Y N 3.645 123.889 120.300 -0.093 0.000 2.802 222 Y HA -0.075 4.476 4.550 0.000 0.000 0.351 222 Y C 1.150 176.854 175.900 -0.327 0.000 1.237 222 Y CA 0.378 58.287 58.100 -0.317 0.000 1.599 222 Y CB -0.584 37.713 38.460 -0.273 0.000 1.214 222 Y HN 0.295 nan 8.280 nan 0.000 0.520 223 D N 2.506 122.630 120.400 -0.459 0.000 3.188 223 D HA -0.203 4.437 4.640 0.001 0.000 0.235 223 D C -0.790 175.584 176.300 0.125 0.000 0.891 223 D CA 1.439 55.289 54.000 -0.250 0.000 2.051 223 D CB -1.096 39.438 40.800 -0.443 0.000 1.262 223 D HN 0.676 nan 8.370 nan 0.000 0.592 224 K N -0.221 120.198 120.400 0.033 0.000 2.711 224 K HA 0.622 4.943 4.320 0.001 0.000 0.294 224 K C -1.816 174.795 176.600 0.019 0.000 1.037 224 K CA -0.769 55.582 56.287 0.107 0.000 0.858 224 K CB 1.418 33.998 32.500 0.134 0.000 1.521 224 K HN 0.043 nan 8.250 nan 0.000 0.386 225 S N 0.894 116.624 115.700 0.050 0.000 2.594 225 S HA 0.628 5.099 4.470 0.001 0.000 0.296 225 S C -0.628 173.987 174.600 0.025 0.000 1.124 225 S CA -0.850 57.364 58.200 0.022 0.000 1.011 225 S CB 0.581 63.817 63.200 0.059 0.000 1.016 225 S HN 0.562 nan 8.310 nan 0.000 0.485 226 I N -0.453 120.105 120.570 -0.021 0.000 2.892 226 I HA 0.805 4.976 4.170 0.001 0.000 0.306 226 I C -1.215 174.966 176.117 0.107 0.000 1.078 226 I CA -1.261 60.059 61.300 0.033 0.000 1.032 226 I CB 1.850 39.769 38.000 -0.136 0.000 1.229 226 I HN 0.244 nan 8.210 nan 0.000 0.435 227 V N 2.753 122.802 119.914 0.226 0.000 2.350 227 V HA 0.358 4.479 4.120 0.001 0.000 0.276 227 V C -0.825 175.433 176.094 0.272 0.000 1.028 227 V CA 0.018 62.470 62.300 0.254 0.000 0.860 227 V CB 0.910 32.905 31.823 0.286 0.000 0.990 227 V HN 0.718 nan 8.190 nan 0.000 0.453 228 D N 3.126 123.634 120.400 0.181 0.000 2.420 228 D HA 0.188 4.828 4.640 0.001 0.000 0.255 228 D C 1.108 177.469 176.300 0.101 0.000 1.185 228 D CA -0.117 53.964 54.000 0.135 0.000 0.904 228 D CB 1.804 42.649 40.800 0.075 0.000 1.102 228 D HN 0.518 nan 8.370 nan 0.000 0.534 229 S N 1.200 116.949 115.700 0.082 0.000 2.555 229 S HA 0.017 4.487 4.470 0.001 0.000 0.230 229 S C 1.677 176.298 174.600 0.034 0.000 0.978 229 S CA 0.595 58.829 58.200 0.056 0.000 0.934 229 S CB 0.150 63.355 63.200 0.008 0.000 0.766 229 S HN 0.360 nan 8.310 nan 0.000 0.533 230 G N 0.216 109.020 108.800 0.005 0.000 3.042 230 G HA2 0.296 4.256 3.960 0.001 0.000 0.212 230 G HA3 0.296 4.256 3.960 0.001 0.000 0.212 230 G C 0.066 174.947 174.900 -0.030 0.000 1.166 230 G CA -0.089 44.981 45.100 -0.050 0.000 0.767 230 G HN 0.477 nan 8.290 nan 0.000 0.546 231 T N 0.299 114.861 114.554 0.013 0.000 2.797 231 T HA 0.362 4.713 4.350 0.001 0.000 0.279 231 T C 1.358 176.080 174.700 0.036 0.000 0.991 231 T CA -0.373 61.736 62.100 0.014 0.000 0.979 231 T CB 1.960 70.834 68.868 0.010 0.000 0.943 231 T HN -0.013 nan 8.240 nan 0.000 0.444 232 T N 3.239 117.811 114.554 0.030 0.000 2.643 232 T HA -0.052 4.298 4.350 0.001 0.000 0.264 232 T C 1.125 175.848 174.700 0.039 0.000 1.045 232 T CA 1.049 63.176 62.100 0.044 0.000 1.155 232 T CB -0.133 68.753 68.868 0.030 0.000 0.863 232 T HN 0.450 nan 8.240 nan 0.000 0.420 233 N N 1.119 119.824 118.700 0.007 0.000 2.379 233 N HA 0.277 5.017 4.740 0.001 0.000 0.260 233 N C -0.644 174.858 175.510 -0.012 0.000 1.254 233 N CA -0.596 52.443 53.050 -0.018 0.000 0.958 233 N CB 0.234 38.683 38.487 -0.064 0.000 1.208 233 N HN 0.130 nan 8.380 nan 0.000 0.532 234 L N 1.337 122.541 121.223 -0.032 0.000 2.255 234 L HA 0.339 4.679 4.340 0.001 0.000 0.289 234 L C -0.454 176.387 176.870 -0.048 0.000 1.046 234 L CA -0.296 54.531 54.840 -0.022 0.000 0.816 234 L CB 0.006 42.052 42.059 -0.023 0.000 1.197 234 L HN 0.347 nan 8.230 nan 0.000 0.427 235 R N 6.076 126.550 120.500 -0.043 0.000 2.460 235 R HA 0.670 5.010 4.340 0.001 0.000 0.303 235 R C -1.120 175.164 176.300 -0.027 0.000 0.968 235 R CA -0.782 55.279 56.100 -0.065 0.000 0.889 235 R CB 2.150 32.401 30.300 -0.083 0.000 1.123 235 R HN 0.627 nan 8.270 nan 0.000 0.455 236 L N 3.352 124.576 121.223 0.002 0.000 2.370 236 L HA 0.482 4.822 4.340 0.001 0.000 0.266 236 L C -2.366 174.547 176.870 0.073 0.000 1.002 236 L CA -2.654 52.230 54.840 0.074 0.000 0.818 236 L CB 2.389 44.556 42.059 0.179 0.000 1.325 236 L HN 0.253 nan 8.230 nan 0.000 0.418 237 P HA -0.015 nan 4.420 nan 0.000 0.266 237 P C 0.289 177.677 177.300 0.146 0.000 1.195 237 P CA -0.070 63.077 63.100 0.079 0.000 0.768 237 P CB 0.685 32.463 31.700 0.129 0.000 0.838 238 K N 4.116 124.589 120.400 0.122 0.000 2.066 238 K HA -0.314 4.006 4.320 0.001 0.000 0.221 238 K C 1.521 178.239 176.600 0.196 0.000 1.056 238 K CA 2.154 58.542 56.287 0.168 0.000 0.950 238 K CB -0.197 32.376 32.500 0.122 0.000 0.726 238 K HN 0.254 nan 8.250 nan 0.000 0.456 239 K N -0.116 120.371 120.400 0.145 0.000 2.063 239 K HA -0.122 4.199 4.320 0.001 0.000 0.208 239 K C 2.052 178.715 176.600 0.104 0.000 1.048 239 K CA 1.685 58.030 56.287 0.096 0.000 0.928 239 K CB -0.035 32.493 32.500 0.046 0.000 0.713 239 K HN 0.065 nan 8.250 nan 0.000 0.442 240 V N 0.846 120.849 119.914 0.149 0.000 2.427 240 V HA -0.217 3.903 4.120 0.001 0.000 0.248 240 V C 1.923 178.105 176.094 0.147 0.000 1.051 240 V CA 1.500 63.904 62.300 0.174 0.000 1.048 240 V CB -0.503 31.471 31.823 0.252 0.000 0.666 240 V HN 0.244 nan 8.190 nan 0.000 0.456 241 F N 1.494 121.477 119.950 0.054 0.000 2.134 241 F HA -0.122 4.405 4.527 0.000 0.000 0.299 241 F C 2.393 178.219 175.800 0.042 0.000 1.097 241 F CA 1.688 59.715 58.000 0.045 0.000 1.264 241 F CB -0.156 38.870 39.000 0.043 0.000 1.001 241 F HN 0.117 nan 8.300 nan 0.000 0.479 242 E N 0.876 121.035 120.200 -0.068 0.000 2.051 242 E HA -0.172 4.178 4.350 0.001 0.000 0.192 242 E C 2.479 178.962 176.600 -0.195 0.000 0.991 242 E CA 1.300 57.599 56.400 -0.168 0.000 0.799 242 E CB -1.208 28.486 29.700 -0.011 0.000 0.748 242 E HN 0.475 nan 8.360 nan 0.000 0.449 243 A N 1.583 124.345 122.820 -0.096 0.000 1.877 243 A HA -0.102 4.218 4.320 0.001 0.000 0.216 243 A C 2.439 179.952 177.584 -0.118 0.000 1.186 243 A CA 2.356 54.345 52.037 -0.079 0.000 0.620 243 A CB -0.723 18.272 19.000 -0.009 0.000 0.822 243 A HN 0.272 nan 8.150 nan 0.000 0.443 244 A N -0.597 122.146 122.820 -0.127 0.000 1.877 244 A HA -0.026 4.294 4.320 0.001 0.000 0.216 244 A C 2.219 179.681 177.584 -0.203 0.000 1.186 244 A CA 1.873 53.832 52.037 -0.130 0.000 0.620 244 A CB -1.009 17.940 19.000 -0.085 0.000 0.822 244 A HN 0.438 nan 8.150 nan 0.000 0.443 245 V N 0.372 120.059 119.914 -0.378 0.000 2.490 245 V HA -0.255 3.866 4.120 0.001 0.000 0.250 245 V C 2.516 178.325 176.094 -0.475 0.000 1.061 245 V CA 2.315 64.343 62.300 -0.453 0.000 1.064 245 V CB -0.679 30.755 31.823 -0.649 0.000 0.670 245 V HN 0.714 nan 8.190 nan 0.000 0.461 246 K N -0.015 120.175 120.400 -0.349 0.000 2.097 246 K HA -0.192 4.128 4.320 0.001 0.000 0.206 246 K C 2.445 178.914 176.600 -0.218 0.000 1.049 246 K CA 1.758 57.878 56.287 -0.279 0.000 0.933 246 K CB -0.235 32.154 32.500 -0.185 0.000 0.717 246 K HN 0.407 nan 8.250 nan 0.000 0.442 247 S N 0.366 115.968 115.700 -0.164 0.000 2.387 247 S HA -0.018 4.453 4.470 0.001 0.000 0.226 247 S C 1.884 176.441 174.600 -0.072 0.000 1.026 247 S CA 0.739 58.882 58.200 -0.095 0.000 0.972 247 S CB -0.186 62.978 63.200 -0.059 0.000 0.814 247 S HN 0.357 nan 8.310 nan 0.000 0.477 248 I N 1.140 121.658 120.570 -0.087 0.000 2.394 248 I HA -0.146 4.024 4.170 0.001 0.000 0.251 248 I C 2.548 178.652 176.117 -0.022 0.000 1.136 248 I CA 1.081 62.401 61.300 0.032 0.000 1.425 248 I CB -0.205 37.871 38.000 0.127 0.000 1.079 248 I HN 0.260 nan 8.210 nan 0.000 0.425 249 K N 0.859 121.064 120.400 -0.325 0.000 2.025 249 K HA -0.111 4.209 4.320 0.001 0.000 0.207 249 K C 2.306 178.855 176.600 -0.085 0.000 1.049 249 K CA 1.458 57.553 56.287 -0.319 0.000 0.933 249 K CB -0.241 31.936 32.500 -0.539 0.000 0.714 249 K HN 0.283 nan 8.250 nan 0.000 0.438 250 A N 1.439 124.200 122.820 -0.098 0.000 1.933 250 A HA -0.125 4.196 4.320 0.001 0.000 0.218 250 A C 2.304 179.881 177.584 -0.013 0.000 1.175 250 A CA 1.894 53.901 52.037 -0.051 0.000 0.628 250 A CB -0.564 18.403 19.000 -0.055 0.000 0.814 250 A HN 0.349 nan 8.150 nan 0.000 0.444 251 A N -0.135 122.692 122.820 0.013 0.000 2.014 251 A HA 0.065 4.385 4.320 0.001 0.000 0.218 251 A C 2.054 179.655 177.584 0.027 0.000 1.163 251 A CA 1.761 53.821 52.037 0.039 0.000 0.652 251 A CB -0.480 18.571 19.000 0.085 0.000 0.808 251 A HN 0.984 nan 8.150 nan 0.000 0.449 252 S N -0.399 115.325 115.700 0.040 0.000 2.602 252 S HA 0.096 4.566 4.470 0.001 0.000 0.240 252 S C 1.239 175.847 174.600 0.013 0.000 0.992 252 S CA 0.516 58.697 58.200 -0.032 0.000 0.971 252 S CB -0.351 62.784 63.200 -0.109 0.000 0.855 252 S HN 0.688 nan 8.310 nan 0.000 0.481 253 S N 1.807 117.510 115.700 0.006 0.000 2.537 253 S HA -0.155 4.315 4.470 0.001 0.000 0.240 253 S C 1.835 176.401 174.600 -0.058 0.000 0.981 253 S CA 1.226 59.416 58.200 -0.016 0.000 0.948 253 S CB -1.424 61.763 63.200 -0.022 0.000 0.759 253 S HN 0.765 nan 8.310 nan 0.000 0.531 254 T N -1.222 113.294 114.554 -0.063 0.000 3.007 254 T HA 0.110 4.461 4.350 0.001 0.000 0.270 254 T C 0.416 175.052 174.700 -0.108 0.000 1.107 254 T CA 0.505 62.562 62.100 -0.071 0.000 1.118 254 T CB -0.305 68.529 68.868 -0.058 0.000 0.889 254 T HN 0.572 nan 8.240 nan 0.000 0.506 255 E N 0.393 120.491 120.200 -0.170 0.000 2.266 255 E HA 0.468 4.818 4.350 0.001 0.000 0.268 255 E C -0.985 175.241 176.600 -0.622 0.000 0.879 255 E CA -1.062 55.127 56.400 -0.351 0.000 0.762 255 E CB 1.365 30.893 29.700 -0.286 0.000 1.199 255 E HN -0.024 nan 8.360 nan 0.000 0.422 256 K N 2.415 122.424 120.400 -0.651 0.000 2.206 256 K HA 0.482 4.802 4.320 0.001 0.000 0.264 256 K C -0.954 175.212 176.600 -0.723 0.000 0.967 256 K CA -0.405 55.576 56.287 -0.510 0.000 0.844 256 K CB 0.757 33.135 32.500 -0.203 0.000 1.099 256 K HN 0.358 nan 8.250 nan 0.000 0.441 257 F N 2.941 122.949 119.950 0.097 0.000 2.522 257 F HA 0.394 4.922 4.527 0.001 0.000 0.324 257 F C -1.520 174.334 175.800 0.090 0.000 1.077 257 F CA -2.110 55.850 58.000 -0.067 0.000 0.944 257 F CB 1.221 39.976 39.000 -0.408 0.000 1.175 257 F HN 0.352 nan 8.300 nan 0.000 0.468 258 P HA 0.011 nan 4.420 nan 0.000 0.269 258 P C -0.105 177.380 177.300 0.308 0.000 1.217 258 P CA -0.048 63.170 63.100 0.197 0.000 0.783 258 P CB 1.048 32.819 31.700 0.119 0.000 0.898 259 D N 1.625 122.199 120.400 0.291 0.000 2.182 259 D HA -0.117 4.524 4.640 0.001 0.000 0.201 259 D C 2.161 178.640 176.300 0.299 0.000 0.986 259 D CA 1.811 56.019 54.000 0.346 0.000 0.847 259 D CB -0.787 40.151 40.800 0.230 0.000 0.942 259 D HN 0.635 nan 8.370 nan 0.000 0.467 260 G N 0.401 109.329 108.800 0.212 0.000 2.442 260 G HA2 -0.296 3.664 3.960 0.001 0.000 0.219 260 G HA3 -0.296 3.664 3.960 0.001 0.000 0.219 260 G C 1.443 176.446 174.900 0.172 0.000 1.141 260 G CA 0.431 45.634 45.100 0.171 0.000 0.763 260 G HN 0.254 nan 8.290 nan 0.000 0.554 261 F N 0.571 120.506 119.950 -0.026 0.000 2.075 261 F HA -0.053 4.474 4.527 0.001 0.000 0.297 261 F C 2.285 177.995 175.800 -0.150 0.000 1.113 261 F CA 1.255 59.139 58.000 -0.193 0.000 1.218 261 F CB -0.516 38.198 39.000 -0.477 0.000 0.984 261 F HN 0.243 nan 8.300 nan 0.000 0.472 262 W N 0.331 121.568 121.300 -0.106 0.000 2.468 262 W HA -0.036 4.625 4.660 0.001 0.000 0.262 262 W C 1.742 178.365 176.519 0.173 0.000 1.241 262 W CA 0.390 57.597 57.345 -0.230 0.000 1.232 262 W CB -0.362 29.051 29.460 -0.078 0.000 1.124 262 W HN 0.017 nan 8.180 nan 0.000 0.597 263 L N 0.141 121.562 121.223 0.330 0.000 2.607 263 L HA 0.317 4.657 4.340 0.001 0.000 0.228 263 L C 1.787 178.764 176.870 0.180 0.000 1.123 263 L CA 0.490 55.504 54.840 0.291 0.000 0.890 263 L CB -0.566 41.627 42.059 0.224 0.000 1.103 263 L HN 0.194 nan 8.230 nan 0.000 0.468 264 G N 0.220 109.107 108.800 0.144 0.000 2.153 264 G HA2 -0.271 3.690 3.960 0.001 0.000 0.252 264 G HA3 -0.271 3.690 3.960 0.001 0.000 0.252 264 G C 0.787 175.733 174.900 0.076 0.000 0.994 264 G CA 0.412 45.564 45.100 0.087 0.000 0.698 264 G HN 0.422 nan 8.290 nan 0.000 0.521 265 E N -0.318 119.935 120.200 0.089 0.000 2.447 265 E HA 0.044 4.395 4.350 0.001 0.000 0.195 265 E C 1.332 177.980 176.600 0.080 0.000 1.028 265 E CA 1.260 57.707 56.400 0.080 0.000 0.876 265 E CB 0.285 30.035 29.700 0.085 0.000 0.885 265 E HN 0.956 nan 8.360 nan 0.000 0.500 266 Q N -0.024 119.836 119.800 0.100 0.000 2.418 266 Q HA 0.462 4.803 4.340 0.001 0.000 0.282 266 Q C -0.913 175.168 176.000 0.135 0.000 1.044 266 Q CA -0.666 55.194 55.803 0.094 0.000 0.813 266 Q CB 1.265 30.051 28.738 0.081 0.000 1.428 266 Q HN -0.103 nan 8.270 nan 0.000 0.402 267 L N 0.607 121.882 121.223 0.086 0.000 2.454 267 L HA 0.687 5.027 4.340 0.001 0.000 0.256 267 L C -0.313 176.543 176.870 -0.022 0.000 1.136 267 L CA -1.157 53.735 54.840 0.087 0.000 0.804 267 L CB 1.215 43.290 42.059 0.027 0.000 1.181 267 L HN 0.437 nan 8.230 nan 0.000 0.469 268 V N -0.326 119.503 119.914 -0.141 0.000 2.656 268 V HA 0.429 4.549 4.120 0.001 0.000 0.307 268 V C -0.611 175.192 176.094 -0.484 0.000 1.051 268 V CA -0.493 61.500 62.300 -0.512 0.000 0.893 268 V CB 1.907 33.076 31.823 -1.090 0.000 0.999 268 V HN 0.850 nan 8.190 nan 0.000 0.426 269 c N 3.850 122.102 118.600 -0.580 0.000 2.634 269 c HA 0.734 5.304 4.570 0.001 0.000 0.313 269 c C -0.836 172.966 174.090 -0.481 0.000 1.198 269 c CA -0.953 55.165 56.329 -0.352 0.000 1.605 269 c CB 1.604 44.012 42.510 -0.171 0.000 2.196 269 c HN 0.869 nan 8.230 nan 0.000 0.486 270 W N 0.711 122.030 121.300 0.031 0.000 3.031 270 W HA 0.382 5.043 4.660 0.001 0.000 0.337 270 W C -0.481 176.048 176.519 0.016 0.000 1.187 270 W CA -0.527 56.828 57.345 0.017 0.000 1.166 270 W CB 1.059 30.519 29.460 -0.001 0.000 1.437 270 W HN 0.657 nan 8.180 nan 0.000 0.551 271 Q N 1.124 121.076 119.800 0.254 0.000 2.349 271 Q HA 0.217 4.557 4.340 0.001 0.000 0.287 271 Q C 0.470 176.554 176.000 0.140 0.000 1.044 271 Q CA 0.201 56.090 55.803 0.144 0.000 0.918 271 Q CB 0.631 29.434 28.738 0.108 0.000 1.242 271 Q HN 0.428 nan 8.270 nan 0.000 0.405 272 A N 1.882 124.759 122.820 0.095 0.000 2.592 272 A HA 0.185 4.505 4.320 0.001 0.000 0.250 272 A C 1.344 178.975 177.584 0.078 0.000 1.017 272 A CA 0.919 53.005 52.037 0.080 0.000 0.794 272 A CB -0.900 18.127 19.000 0.045 0.000 0.917 272 A HN 1.080 nan 8.150 nan 0.000 0.515 273 G N 1.877 110.733 108.800 0.094 0.000 2.184 273 G HA2 -0.296 3.665 3.960 0.001 0.000 0.264 273 G HA3 -0.296 3.665 3.960 0.001 0.000 0.264 273 G C 0.943 175.876 174.900 0.055 0.000 0.975 273 G CA 1.408 46.558 45.100 0.084 0.000 0.642 273 G HN 2.222 nan 8.290 nan 0.000 0.536 274 T N -1.443 113.131 114.554 0.032 0.000 3.122 274 T HA 0.375 4.725 4.350 0.001 0.000 0.250 274 T C 0.968 175.496 174.700 -0.287 0.000 1.067 274 T CA 0.938 63.011 62.100 -0.045 0.000 0.966 274 T CB 0.069 68.951 68.868 0.024 0.000 1.002 274 T HN 0.426 nan 8.240 nan 0.000 0.542 275 T N 5.992 120.293 114.554 -0.422 0.000 2.800 275 T HA 0.107 4.457 4.350 0.001 0.000 0.283 275 T C -2.019 172.032 174.700 -1.081 0.000 0.999 275 T CA -0.500 60.925 62.100 -1.125 0.000 1.176 275 T CB 0.538 68.583 68.868 -1.372 0.000 0.973 275 T HN 0.295 nan 8.240 nan 0.000 0.519 276 P HA 0.085 nan 4.420 nan 0.000 0.225 276 P C 0.339 177.490 177.300 -0.248 0.000 1.768 276 P CA -0.323 62.474 63.100 -0.507 0.000 0.943 276 P CB -0.317 31.147 31.700 -0.394 0.000 1.936 277 W N 2.256 123.471 121.300 -0.141 0.000 2.305 277 W HA -0.301 4.360 4.660 0.001 0.000 0.308 277 W C 2.188 178.761 176.519 0.091 0.000 1.226 277 W CA 1.640 58.970 57.345 -0.025 0.000 1.253 277 W CB -1.509 27.919 29.460 -0.052 0.000 1.146 277 W HN 0.292 nan 8.180 nan 0.000 0.507 278 N N 1.579 120.435 118.700 0.261 0.000 2.348 278 N HA -0.212 4.528 4.740 0.001 0.000 0.185 278 N C 1.399 176.972 175.510 0.105 0.000 1.019 278 N CA 2.077 55.218 53.050 0.151 0.000 0.880 278 N CB -1.075 37.432 38.487 0.033 0.000 0.965 278 N HN 0.447 nan 8.380 nan 0.000 0.437 279 I N -4.190 116.413 120.570 0.056 0.000 3.059 279 I HA 0.219 4.389 4.170 0.001 0.000 0.270 279 I C -0.347 175.731 176.117 -0.066 0.000 1.238 279 I CA -0.104 61.162 61.300 -0.057 0.000 1.478 279 I CB -0.248 37.643 38.000 -0.181 0.000 1.097 279 I HN -0.164 nan 8.210 nan 0.000 0.455 280 F N 3.858 123.917 119.950 0.181 0.000 2.384 280 F HA 0.499 5.026 4.527 0.001 0.000 0.338 280 F C -1.922 174.042 175.800 0.274 0.000 1.103 280 F CA -2.556 55.615 58.000 0.285 0.000 1.157 280 F CB 0.366 39.546 39.000 0.301 0.000 1.167 280 F HN -0.107 nan 8.300 nan 0.000 0.529 281 P HA 0.233 nan 4.420 nan 0.000 0.278 281 P C -0.824 176.717 177.300 0.401 0.000 1.258 281 P CA -0.320 62.991 63.100 0.350 0.000 0.811 281 P CB 1.630 33.488 31.700 0.262 0.000 1.063 282 V N -0.470 119.604 119.914 0.266 0.000 2.953 282 V HA 0.500 4.621 4.120 0.001 0.000 0.304 282 V C 0.162 176.383 176.094 0.211 0.000 1.073 282 V CA -0.523 61.923 62.300 0.244 0.000 1.064 282 V CB 0.272 32.183 31.823 0.146 0.000 1.047 282 V HN 0.318 nan 8.190 nan 0.000 0.478 283 I N 2.066 122.751 120.570 0.192 0.000 2.498 283 I HA 0.500 4.671 4.170 0.001 0.000 0.290 283 I C -0.228 175.910 176.117 0.035 0.000 1.032 283 I CA -0.142 61.216 61.300 0.097 0.000 1.073 283 I CB 2.180 40.224 38.000 0.073 0.000 1.251 283 I HN 0.718 nan 8.210 nan 0.000 0.426 284 S N 6.831 122.514 115.700 -0.028 0.000 2.473 284 S HA 0.672 5.142 4.470 0.001 0.000 0.307 284 S C -0.568 173.933 174.600 -0.164 0.000 1.094 284 S CA -0.642 57.486 58.200 -0.121 0.000 1.070 284 S CB 1.471 64.576 63.200 -0.158 0.000 1.019 284 S HN 0.338 nan 8.310 nan 0.000 0.480 285 L N 3.319 124.380 121.223 -0.269 0.000 2.313 285 L HA 0.527 4.868 4.340 0.001 0.000 0.283 285 L C -1.326 175.300 176.870 -0.406 0.000 1.013 285 L CA -0.843 53.827 54.840 -0.284 0.000 0.816 285 L CB 0.824 42.700 42.059 -0.305 0.000 1.236 285 L HN 0.600 nan 8.230 nan 0.000 0.419 286 Y N 3.661 123.706 120.300 -0.425 0.000 2.313 286 Y HA 0.553 5.104 4.550 0.001 0.000 0.332 286 Y C 0.020 175.633 175.900 -0.477 0.000 1.071 286 Y CA -0.342 57.478 58.100 -0.466 0.000 1.169 286 Y CB 1.281 39.510 38.460 -0.386 0.000 1.192 286 Y HN 0.354 nan 8.280 nan 0.000 0.487 287 L N 3.892 124.763 121.223 -0.587 0.000 2.362 287 L HA 0.483 4.823 4.340 0.001 0.000 0.271 287 L C -0.107 176.535 176.870 -0.380 0.000 1.002 287 L CA -1.015 53.494 54.840 -0.551 0.000 0.818 287 L CB 1.901 43.445 42.059 -0.859 0.000 1.298 287 L HN 0.601 nan 8.230 nan 0.000 0.420 288 M N 1.480 121.013 119.600 -0.112 0.000 2.251 288 M HA 0.142 4.622 4.480 0.001 0.000 0.343 288 M C 0.594 176.995 176.300 0.169 0.000 1.245 288 M CA 0.450 55.776 55.300 0.042 0.000 1.061 288 M CB 0.594 33.239 32.600 0.074 0.000 1.723 288 M HN 0.768 nan 8.290 nan 0.000 0.449 289 G N 3.024 111.987 108.800 0.272 0.000 2.537 289 G HA2 0.224 4.185 3.960 0.001 0.000 0.297 289 G HA3 0.224 4.185 3.960 0.001 0.000 0.297 289 G C 0.091 175.169 174.900 0.297 0.000 1.310 289 G CA -0.411 44.953 45.100 0.439 0.000 1.027 289 G HN 0.879 nan 8.290 nan 0.000 0.505 290 E N -1.477 118.889 120.200 0.276 0.000 2.230 290 E HA 0.007 4.358 4.350 0.001 0.000 0.192 290 E C 0.507 177.184 176.600 0.130 0.000 0.987 290 E CA 0.159 56.661 56.400 0.169 0.000 0.841 290 E CB 0.312 30.084 29.700 0.120 0.000 0.783 290 E HN 0.100 nan 8.360 nan 0.000 0.481 291 V N 2.500 122.505 119.914 0.152 0.000 2.498 291 V HA 0.032 4.153 4.120 0.001 0.000 0.279 291 V C 0.454 176.620 176.094 0.119 0.000 1.048 291 V CA -0.234 62.137 62.300 0.118 0.000 0.967 291 V CB 1.337 33.234 31.823 0.124 0.000 0.988 291 V HN 0.075 nan 8.190 nan 0.000 0.473 292 T N 5.741 120.347 114.554 0.088 0.000 2.933 292 T HA 0.011 4.361 4.350 0.001 0.000 0.306 292 T C 1.008 175.759 174.700 0.085 0.000 1.045 292 T CA 0.377 62.525 62.100 0.078 0.000 1.143 292 T CB -0.246 68.656 68.868 0.057 0.000 1.003 292 T HN 0.879 nan 8.240 nan 0.000 0.540 293 N N 0.737 119.487 118.700 0.084 0.000 2.741 293 N HA -0.170 4.571 4.740 0.001 0.000 0.251 293 N C -0.114 175.462 175.510 0.110 0.000 1.112 293 N CA 1.012 54.112 53.050 0.083 0.000 0.750 293 N CB -0.765 37.762 38.487 0.066 0.000 1.119 293 N HN 0.864 nan 8.380 nan 0.000 0.561 294 Q N 0.469 120.354 119.800 0.141 0.000 2.394 294 Q HA 0.643 4.984 4.340 0.001 0.000 0.273 294 Q C -0.678 175.461 176.000 0.231 0.000 1.089 294 Q CA -0.488 55.428 55.803 0.189 0.000 0.812 294 Q CB 1.827 30.689 28.738 0.208 0.000 1.353 294 Q HN 0.267 nan 8.270 nan 0.000 0.438 295 S N 1.918 117.780 115.700 0.271 0.000 2.671 295 S HA 0.848 5.318 4.470 0.001 0.000 0.277 295 S C -1.083 173.717 174.600 0.333 0.000 1.165 295 S CA -0.760 57.598 58.200 0.263 0.000 0.822 295 S CB 1.058 64.357 63.200 0.165 0.000 1.150 295 S HN 0.683 nan 8.310 nan 0.000 0.479 296 F N -1.059 118.910 119.950 0.032 0.000 2.650 296 F HA 0.910 5.437 4.527 0.001 0.000 0.320 296 F C -0.679 174.928 175.800 -0.322 0.000 1.091 296 F CA -1.310 56.560 58.000 -0.217 0.000 0.962 296 F CB 1.344 39.911 39.000 -0.721 0.000 1.363 296 F HN 0.971 nan 8.300 nan 0.000 0.482 297 R N 1.886 122.160 120.500 -0.377 0.000 2.807 297 R HA 0.846 5.186 4.340 0.001 0.000 0.276 297 R C -1.524 174.492 176.300 -0.475 0.000 0.979 297 R CA -0.958 54.676 56.100 -0.777 0.000 0.928 297 R CB 2.503 31.942 30.300 -1.434 0.000 1.191 297 R HN 0.999 nan 8.270 nan 0.000 0.471 298 I N -0.840 119.395 120.570 -0.557 0.000 2.474 298 I HA 0.564 4.734 4.170 0.001 0.000 0.294 298 I C -1.168 174.816 176.117 -0.222 0.000 1.005 298 I CA -0.722 60.289 61.300 -0.482 0.000 1.113 298 I CB 2.640 40.012 38.000 -1.047 0.000 1.289 298 I HN 0.545 nan 8.210 nan 0.000 0.436 299 T N 7.306 121.898 114.554 0.063 0.000 2.841 299 T HA 0.642 4.993 4.350 0.001 0.000 0.285 299 T C -0.147 174.680 174.700 0.211 0.000 0.991 299 T CA -0.445 61.712 62.100 0.095 0.000 0.966 299 T CB 1.579 70.457 68.868 0.017 0.000 0.962 299 T HN 0.660 nan 8.240 nan 0.000 0.438 300 I N 0.557 121.229 120.570 0.170 0.000 3.023 300 I HA 0.769 4.940 4.170 0.001 0.000 0.312 300 I C -1.034 175.158 176.117 0.125 0.000 1.056 300 I CA -1.447 59.916 61.300 0.104 0.000 1.033 300 I CB 1.349 39.442 38.000 0.155 0.000 1.233 300 I HN 0.416 nan 8.210 nan 0.000 0.462 301 L N 1.533 122.788 121.223 0.054 0.000 2.304 301 L HA 0.551 4.891 4.340 0.001 0.000 0.268 301 L C -1.675 175.077 176.870 -0.197 0.000 1.010 301 L CA -1.728 53.120 54.840 0.014 0.000 0.813 301 L CB 1.555 43.585 42.059 -0.048 0.000 1.315 301 L HN 0.413 nan 8.230 nan 0.000 0.445 302 P HA -0.139 nan 4.420 nan 0.000 0.225 302 P C 0.835 177.851 177.300 -0.472 0.000 1.148 302 P CA 1.049 63.540 63.100 -1.014 0.000 0.779 302 P CB 0.323 31.767 31.700 -0.427 0.000 0.780 303 Q N -0.556 118.990 119.800 -0.422 0.000 2.364 303 Q HA -0.134 4.206 4.340 0.001 0.000 0.207 303 Q C 2.126 178.009 176.000 -0.196 0.000 0.970 303 Q CA 1.334 56.825 55.803 -0.521 0.000 0.888 303 Q CB -0.358 27.946 28.738 -0.722 0.000 0.951 303 Q HN 0.279 nan 8.270 nan 0.000 0.469 304 Q N -1.815 117.896 119.800 -0.148 0.000 2.226 304 Q HA -0.015 4.325 4.340 0.001 0.000 0.199 304 Q C 1.103 177.145 176.000 0.069 0.000 0.945 304 Q CA 0.808 56.601 55.803 -0.017 0.000 0.861 304 Q CB 0.144 28.893 28.738 0.019 0.000 0.953 304 Q HN 0.664 nan 8.270 nan 0.000 0.490 305 Y N -1.647 118.684 120.300 0.052 0.000 2.482 305 Y HA 0.407 4.958 4.550 0.001 0.000 0.270 305 Y C -0.166 175.762 175.900 0.047 0.000 1.152 305 Y CA -0.289 57.824 58.100 0.021 0.000 1.292 305 Y CB 0.028 38.485 38.460 -0.005 0.000 1.070 305 Y HN -0.179 nan 8.280 nan 0.000 0.528 306 L N 3.597 124.863 121.223 0.072 0.000 2.283 306 L HA 0.470 4.810 4.340 0.001 0.000 0.281 306 L C -0.358 176.697 176.870 0.308 0.000 1.033 306 L CA -0.533 54.411 54.840 0.173 0.000 0.848 306 L CB 1.062 43.071 42.059 -0.082 0.000 1.226 306 L HN 0.094 nan 8.230 nan 0.000 0.429 307 R N 4.594 125.276 120.500 0.303 0.000 2.297 307 R HA 0.353 4.693 4.340 0.001 0.000 0.308 307 R C -2.354 174.121 176.300 0.292 0.000 1.029 307 R CA -1.718 54.540 56.100 0.264 0.000 0.929 307 R CB 0.930 31.317 30.300 0.145 0.000 1.046 307 R HN 0.304 nan 8.270 nan 0.000 0.461 308 P HA 0.051 nan 4.420 nan 0.000 0.275 308 P C -0.662 176.603 177.300 -0.058 0.000 1.227 308 P CA -0.196 62.872 63.100 -0.052 0.000 0.781 308 P CB 1.223 32.914 31.700 -0.015 0.000 0.906 309 V N -0.755 119.086 119.914 -0.122 0.000 2.808 309 V HA 0.478 4.598 4.120 0.001 0.000 0.308 309 V C -0.306 175.741 176.094 -0.078 0.000 1.099 309 V CA -1.457 60.805 62.300 -0.064 0.000 0.920 309 V CB 1.655 33.462 31.823 -0.027 0.000 1.014 309 V HN 0.411 nan 8.190 nan 0.000 0.425 310 E N 2.568 122.741 120.200 -0.046 0.000 2.415 310 E HA 0.173 4.523 4.350 0.001 0.000 0.260 310 E C -0.132 176.447 176.600 -0.036 0.000 1.016 310 E CA 0.381 56.760 56.400 -0.035 0.000 0.924 310 E CB 0.634 30.323 29.700 -0.019 0.000 0.961 310 E HN 0.934 nan 8.360 nan 0.000 0.459 311 D N 2.710 123.086 120.400 -0.039 0.000 2.361 311 D HA -0.042 4.598 4.640 0.001 0.000 0.239 311 D C 1.329 177.616 176.300 -0.022 0.000 1.200 311 D CA 0.366 54.345 54.000 -0.034 0.000 0.915 311 D CB 0.975 41.753 40.800 -0.037 0.000 1.170 311 D HN 0.268 nan 8.370 nan 0.000 0.444 312 V N 0.808 120.711 119.914 -0.019 0.000 2.219 312 V HA -0.092 4.029 4.120 0.001 0.000 0.248 312 V C 1.291 177.378 176.094 -0.011 0.000 1.053 312 V CA 1.670 63.962 62.300 -0.013 0.000 1.009 312 V CB -1.740 30.076 31.823 -0.011 0.000 0.636 312 V HN 0.603 nan 8.190 nan 0.000 0.445 313 A N 0.989 123.802 122.820 -0.012 0.000 2.275 313 A HA 0.489 4.809 4.320 0.001 0.000 0.282 313 A C 1.211 178.790 177.584 -0.008 0.000 1.275 313 A CA 0.487 52.519 52.037 -0.009 0.000 0.842 313 A CB -0.167 18.828 19.000 -0.009 0.000 1.280 313 A HN 0.956 nan 8.150 nan 0.000 0.508 314 T N -0.786 113.764 114.554 -0.006 0.000 3.330 314 T HA 0.327 4.677 4.350 0.001 0.000 0.249 314 T C 0.561 175.259 174.700 -0.003 0.000 0.980 314 T CA 0.236 62.334 62.100 -0.004 0.000 0.920 314 T CB -1.441 67.425 68.868 -0.003 0.000 1.065 314 T HN 0.939 nan 8.240 nan 0.000 0.588 315 S N 1.134 116.832 115.700 -0.004 0.000 2.589 315 S HA 0.109 4.580 4.470 0.001 0.000 0.265 315 S C 1.171 175.773 174.600 0.002 0.000 1.342 315 S CA -0.739 57.460 58.200 -0.001 0.000 1.005 315 S CB 0.719 63.917 63.200 -0.003 0.000 0.909 315 S HN 0.408 nan 8.310 nan 0.000 0.555 316 Q N -0.085 119.720 119.800 0.008 0.000 2.408 316 Q HA 0.127 4.468 4.340 0.001 0.000 0.205 316 Q C -0.534 175.481 176.000 0.025 0.000 0.919 316 Q CA 0.070 55.880 55.803 0.012 0.000 0.932 316 Q CB -0.524 28.222 28.738 0.014 0.000 1.058 316 Q HN 0.687 nan 8.270 nan 0.000 0.517 317 D N 2.759 123.175 120.400 0.026 0.000 2.629 317 D HA -0.049 4.592 4.640 0.001 0.000 0.228 317 D C -0.513 175.809 176.300 0.038 0.000 1.127 317 D CA 0.887 54.913 54.000 0.043 0.000 0.855 317 D CB 0.420 41.231 40.800 0.017 0.000 1.180 317 D HN -0.078 nan 8.370 nan 0.000 0.484 318 D N 1.881 122.340 120.400 0.098 0.000 2.317 318 D HA 0.222 4.862 4.640 0.001 0.000 0.234 318 D C -0.360 175.943 176.300 0.005 0.000 1.112 318 D CA -0.240 53.789 54.000 0.048 0.000 0.840 318 D CB 0.615 41.551 40.800 0.227 0.000 1.078 318 D HN 0.203 nan 8.370 nan 0.000 0.486 319 c N 2.748 121.175 118.600 -0.288 0.000 2.529 319 c HA 0.679 5.249 4.570 0.001 0.000 0.329 319 c C -0.597 173.189 174.090 -0.506 0.000 1.194 319 c CA -0.734 55.464 56.329 -0.219 0.000 1.779 319 c CB 0.144 42.580 42.510 -0.123 0.000 2.322 319 c HN 0.539 nan 8.230 nan 0.000 0.500 320 Y N -0.017 120.324 120.300 0.068 0.000 2.597 320 Y HA 0.608 5.158 4.550 0.001 0.000 0.340 320 Y C -0.216 175.777 175.900 0.155 0.000 1.097 320 Y CA -0.956 57.218 58.100 0.123 0.000 1.037 320 Y CB 1.299 39.857 38.460 0.164 0.000 1.305 320 Y HN 0.491 nan 8.280 nan 0.000 0.463 321 K N 1.015 121.611 120.400 0.327 0.000 2.270 321 K HA 0.516 4.837 4.320 0.001 0.000 0.255 321 K C -1.590 175.157 176.600 0.245 0.000 0.936 321 K CA -0.613 55.820 56.287 0.244 0.000 0.809 321 K CB 0.912 33.494 32.500 0.137 0.000 1.131 321 K HN 0.515 nan 8.250 nan 0.000 0.427 322 F N 3.576 123.442 119.950 -0.140 0.000 2.506 322 F HA 0.348 4.875 4.527 0.001 0.000 0.371 322 F C 0.235 176.003 175.800 -0.053 0.000 1.078 322 F CA -0.353 57.490 58.000 -0.262 0.000 1.195 322 F CB 0.675 39.130 39.000 -0.909 0.000 1.099 322 F HN 0.627 nan 8.300 nan 0.000 0.548 323 A N 7.981 130.651 122.820 -0.249 0.000 2.708 323 A HA 0.413 4.733 4.320 0.001 0.000 0.293 323 A C -0.021 177.353 177.584 -0.351 0.000 1.303 323 A CA -0.291 51.617 52.037 -0.216 0.000 0.949 323 A CB -0.987 17.995 19.000 -0.030 0.000 1.121 323 A HN 0.626 nan 8.150 nan 0.000 0.542 324 I N 1.543 121.654 120.570 -0.764 0.000 2.389 324 I HA 0.389 4.559 4.170 0.001 0.000 0.288 324 I C 0.085 176.072 176.117 -0.216 0.000 0.999 324 I CA -0.289 60.717 61.300 -0.491 0.000 1.129 324 I CB 2.047 39.672 38.000 -0.626 0.000 1.288 324 I HN 0.360 nan 8.210 nan 0.000 0.444 325 S N 4.454 120.054 115.700 -0.168 0.000 2.685 325 S HA 0.466 4.936 4.470 0.001 0.000 0.282 325 S C -0.884 173.299 174.600 -0.696 0.000 1.159 325 S CA -0.924 57.013 58.200 -0.437 0.000 0.833 325 S CB 1.978 65.011 63.200 -0.278 0.000 1.151 325 S HN 0.622 nan 8.310 nan 0.000 0.485 326 Q N 0.393 119.576 119.800 -1.029 0.000 2.293 326 Q HA 0.574 4.914 4.340 0.001 0.000 0.251 326 Q C -0.712 175.111 176.000 -0.294 0.000 0.930 326 Q CA -0.224 55.163 55.803 -0.692 0.000 0.893 326 Q CB 1.067 29.417 28.738 -0.647 0.000 1.215 326 Q HN 0.765 nan 8.270 nan 0.000 0.425 327 S N 0.812 116.411 115.700 -0.169 0.000 2.549 327 S HA 0.428 4.899 4.470 0.001 0.000 0.280 327 S C -0.340 174.200 174.600 -0.101 0.000 1.109 327 S CA -0.236 57.891 58.200 -0.122 0.000 0.905 327 S CB 1.587 64.720 63.200 -0.111 0.000 1.081 327 S HN 0.692 nan 8.310 nan 0.000 0.477 328 S N 0.845 116.481 115.700 -0.108 0.000 2.650 328 S HA 0.175 4.645 4.470 0.001 0.000 0.240 328 S C 0.523 175.014 174.600 -0.181 0.000 1.007 328 S CA 0.307 58.434 58.200 -0.122 0.000 0.984 328 S CB -0.138 63.017 63.200 -0.074 0.000 0.910 328 S HN 0.910 nan 8.310 nan 0.000 0.509 329 T N -1.457 112.991 114.554 -0.177 0.000 3.415 329 T HA 0.642 4.992 4.350 0.001 0.000 0.282 329 T C 0.820 175.388 174.700 -0.220 0.000 1.007 329 T CA -0.020 61.964 62.100 -0.194 0.000 0.958 329 T CB -0.000 68.778 68.868 -0.149 0.000 1.171 329 T HN 1.247 nan 8.240 nan 0.000 0.500 330 G N 1.216 109.873 108.800 -0.239 0.000 2.728 330 G HA2 -0.078 3.883 3.960 0.001 0.000 0.294 330 G HA3 -0.078 3.883 3.960 0.001 0.000 0.294 330 G C -0.403 174.430 174.900 -0.111 0.000 1.342 330 G CA -0.645 44.349 45.100 -0.177 0.000 0.866 330 G HN 0.543 nan 8.290 nan 0.000 0.534 331 T N 0.032 114.550 114.554 -0.059 0.000 2.907 331 T HA 0.498 4.849 4.350 0.001 0.000 0.298 331 T C 0.338 175.000 174.700 -0.064 0.000 1.017 331 T CA 0.153 62.231 62.100 -0.036 0.000 1.118 331 T CB 1.380 70.251 68.868 0.004 0.000 0.948 331 T HN 1.140 nan 8.240 nan 0.000 0.531 332 V N 4.877 124.759 119.914 -0.053 0.000 2.409 332 V HA 0.317 4.438 4.120 0.001 0.000 0.290 332 V C -0.093 175.998 176.094 -0.005 0.000 1.017 332 V CA -0.683 61.589 62.300 -0.047 0.000 0.841 332 V CB 1.299 33.084 31.823 -0.063 0.000 1.003 332 V HN 0.897 nan 8.190 nan 0.000 0.426 333 M N 4.612 124.229 119.600 0.028 0.000 2.664 333 M HA 0.400 4.880 4.480 0.001 0.000 0.332 333 M C 1.003 177.358 176.300 0.092 0.000 1.354 333 M CA 0.153 55.490 55.300 0.062 0.000 1.399 333 M CB 0.550 33.201 32.600 0.084 0.000 1.224 333 M HN 0.789 nan 8.290 nan 0.000 0.479 334 G N 0.854 109.697 108.800 0.071 0.000 2.582 334 G HA2 0.477 4.437 3.960 0.001 0.000 0.232 334 G HA3 0.477 4.437 3.960 0.001 0.000 0.232 334 G C 0.940 175.903 174.900 0.106 0.000 1.458 334 G CA 0.052 45.201 45.100 0.080 0.000 1.062 334 G HN 0.675 nan 8.290 nan 0.000 0.566 335 A N -1.437 121.448 122.820 0.109 0.000 1.978 335 A HA -0.013 4.307 4.320 0.001 0.000 0.220 335 A C 2.499 180.155 177.584 0.121 0.000 1.170 335 A CA 1.979 54.097 52.037 0.135 0.000 0.636 335 A CB -0.677 18.448 19.000 0.208 0.000 0.810 335 A HN 0.452 nan 8.150 nan 0.000 0.448 336 V N 0.138 120.115 119.914 0.106 0.000 2.392 336 V HA -0.246 3.874 4.120 0.001 0.000 0.249 336 V C 2.371 178.542 176.094 0.128 0.000 1.059 336 V CA 1.803 64.167 62.300 0.106 0.000 1.051 336 V CB -0.516 31.360 31.823 0.089 0.000 0.658 336 V HN 0.530 nan 8.190 nan 0.000 0.455 337 I N -0.856 119.809 120.570 0.157 0.000 2.296 337 I HA -0.105 4.066 4.170 0.001 0.000 0.242 337 I C 2.383 178.702 176.117 0.338 0.000 1.087 337 I CA 1.584 63.040 61.300 0.258 0.000 1.393 337 I CB -0.892 37.242 38.000 0.223 0.000 1.093 337 I HN 0.279 nan 8.210 nan 0.000 0.421 338 M N 0.153 119.904 119.600 0.252 0.000 2.267 338 M HA -0.209 4.272 4.480 0.001 0.000 0.263 338 M C 1.764 178.122 176.300 0.096 0.000 1.063 338 M CA 1.526 56.958 55.300 0.219 0.000 1.090 338 M CB -0.538 32.140 32.600 0.130 0.000 1.392 338 M HN 0.220 nan 8.290 nan 0.000 0.422 339 E N -0.109 120.110 120.200 0.032 0.000 2.409 339 E HA -0.082 4.268 4.350 0.001 0.000 0.198 339 E C 1.935 178.475 176.600 -0.101 0.000 1.024 339 E CA 0.674 57.053 56.400 -0.035 0.000 0.861 339 E CB -0.100 29.608 29.700 0.013 0.000 0.788 339 E HN 0.622 nan 8.360 nan 0.000 0.521 340 G N -0.109 108.532 108.800 -0.264 0.000 2.796 340 G HA2 0.098 4.058 3.960 0.001 0.000 0.210 340 G HA3 0.098 4.058 3.960 0.001 0.000 0.210 340 G C 0.186 174.440 174.900 -1.077 0.000 1.146 340 G CA -0.080 44.563 45.100 -0.762 0.000 0.779 340 G HN -0.006 nan 8.290 nan 0.000 0.535 341 F N -2.147 117.843 119.950 0.066 0.000 2.629 341 F HA 0.512 5.040 4.527 0.001 0.000 0.316 341 F C -0.940 174.926 175.800 0.110 0.000 1.081 341 F CA -1.907 56.151 58.000 0.097 0.000 0.954 341 F CB 1.272 40.374 39.000 0.171 0.000 1.337 341 F HN -0.103 nan 8.300 nan 0.000 0.474 342 Y N 2.022 122.403 120.300 0.136 0.000 2.350 342 Y HA 0.655 5.205 4.550 0.001 0.000 0.340 342 Y C -1.015 174.789 175.900 -0.160 0.000 1.006 342 Y CA -1.467 56.624 58.100 -0.016 0.000 1.166 342 Y CB 0.735 39.181 38.460 -0.023 0.000 1.168 342 Y HN 0.318 nan 8.280 nan 0.000 0.502 343 V N 7.245 126.888 119.914 -0.452 0.000 2.448 343 V HA 0.415 4.536 4.120 0.001 0.000 0.295 343 V C -0.708 174.834 176.094 -0.919 0.000 1.025 343 V CA -1.050 60.776 62.300 -0.789 0.000 0.859 343 V CB 1.503 32.928 31.823 -0.663 0.000 0.988 343 V HN 0.550 nan 8.190 nan 0.000 0.431 344 V N 5.243 124.534 119.914 -1.038 0.000 2.347 344 V HA 0.423 4.543 4.120 0.001 0.000 0.280 344 V C -0.500 175.076 176.094 -0.863 0.000 1.021 344 V CA -0.300 61.516 62.300 -0.806 0.000 0.847 344 V CB 1.165 32.626 31.823 -0.603 0.000 0.990 344 V HN 0.723 nan 8.190 nan 0.000 0.444 345 F N 2.902 122.344 119.950 -0.846 0.000 2.425 345 F HA 0.271 4.798 4.527 0.001 0.000 0.354 345 F C 0.912 176.350 175.800 -0.603 0.000 1.162 345 F CA -0.407 57.031 58.000 -0.937 0.000 1.250 345 F CB 0.433 38.335 39.000 -1.830 0.000 1.579 345 F HN 0.441 nan 8.300 nan 0.000 0.589 346 D N 2.883 123.151 120.400 -0.220 0.000 2.551 346 D HA 0.062 4.703 4.640 0.001 0.000 0.223 346 D C 1.430 177.745 176.300 0.026 0.000 1.144 346 D CA 0.152 54.102 54.000 -0.083 0.000 1.025 346 D CB 0.227 40.984 40.800 -0.072 0.000 1.085 346 D HN 0.446 nan 8.370 nan 0.000 0.506 347 R N 1.455 122.010 120.500 0.092 0.000 2.096 347 R HA -0.105 4.236 4.340 0.001 0.000 0.235 347 R C 2.154 178.570 176.300 0.192 0.000 1.127 347 R CA 1.414 57.666 56.100 0.254 0.000 0.968 347 R CB -0.039 30.464 30.300 0.339 0.000 0.861 347 R HN 0.339 nan 8.270 nan 0.000 0.440 348 A N 1.093 123.993 122.820 0.133 0.000 1.940 348 A HA -0.149 4.171 4.320 0.001 0.000 0.219 348 A C 1.751 179.364 177.584 0.049 0.000 1.176 348 A CA 1.298 53.392 52.037 0.095 0.000 0.631 348 A CB -0.182 18.863 19.000 0.075 0.000 0.814 348 A HN 0.224 nan 8.150 nan 0.000 0.446 349 R N -1.683 118.825 120.500 0.014 0.000 2.432 349 R HA 0.214 4.554 4.340 0.001 0.000 0.260 349 R C -0.011 176.293 176.300 0.006 0.000 0.935 349 R CA 0.190 56.275 56.100 -0.024 0.000 1.080 349 R CB 0.101 30.333 30.300 -0.113 0.000 1.155 349 R HN 0.456 nan 8.270 nan 0.000 0.531 350 K N 1.993 122.432 120.400 0.065 0.000 3.257 350 K HA -0.230 4.091 4.320 0.001 0.000 0.270 350 K C -1.076 175.586 176.600 0.103 0.000 0.984 350 K CA 0.777 57.127 56.287 0.105 0.000 0.739 350 K CB -0.651 31.890 32.500 0.067 0.000 1.351 350 K HN 0.441 nan 8.250 nan 0.000 0.463 351 R N -0.099 120.457 120.500 0.093 0.000 2.734 351 R HA 0.620 4.960 4.340 0.001 0.000 0.271 351 R C -0.893 175.452 176.300 0.076 0.000 1.021 351 R CA -1.174 54.993 56.100 0.112 0.000 0.893 351 R CB 1.158 31.507 30.300 0.081 0.000 1.244 351 R HN 0.074 nan 8.270 nan 0.000 0.464 352 I N 1.130 121.741 120.570 0.069 0.000 2.436 352 I HA 0.437 4.608 4.170 0.001 0.000 0.289 352 I C 0.038 176.007 176.117 -0.246 0.000 1.010 352 I CA -0.951 60.195 61.300 -0.257 0.000 1.098 352 I CB 2.234 39.983 38.000 -0.419 0.000 1.266 352 I HN 0.878 nan 8.210 nan 0.000 0.434 353 G N 5.354 113.782 108.800 -0.619 0.000 2.389 353 G HA2 0.710 4.670 3.960 0.001 0.000 0.328 353 G HA3 0.710 4.670 3.960 0.001 0.000 0.328 353 G C -1.316 173.010 174.900 -0.955 0.000 1.133 353 G CA -0.228 44.233 45.100 -1.065 0.000 0.891 353 G HN 0.344 nan 8.290 nan 0.000 0.485 354 F N 0.593 120.193 119.950 -0.584 0.000 2.529 354 F HA 0.713 5.240 4.527 0.001 0.000 0.320 354 F C 0.412 176.046 175.800 -0.277 0.000 1.118 354 F CA -0.549 57.225 58.000 -0.377 0.000 0.915 354 F CB 2.677 41.496 39.000 -0.301 0.000 1.161 354 F HN 0.708 nan 8.300 nan 0.000 0.445 355 A N 1.747 124.596 122.820 0.047 0.000 2.556 355 A HA 0.773 5.093 4.320 0.001 0.000 0.294 355 A C -1.327 176.482 177.584 0.376 0.000 1.091 355 A CA -0.859 51.265 52.037 0.145 0.000 0.704 355 A CB 1.204 20.157 19.000 -0.078 0.000 1.300 355 A HN 0.451 nan 8.150 nan 0.000 0.406 356 V N 1.723 121.848 119.914 0.351 0.000 2.540 356 V HA 0.207 4.328 4.120 0.001 0.000 0.297 356 V C 1.189 177.420 176.094 0.228 0.000 1.024 356 V CA 0.443 62.880 62.300 0.229 0.000 1.105 356 V CB 1.104 32.996 31.823 0.116 0.000 0.938 356 V HN 0.916 nan 8.190 nan 0.000 0.482 357 S N 4.268 120.051 115.700 0.138 0.000 2.528 357 S HA 0.356 4.826 4.470 0.001 0.000 0.277 357 S C 1.248 175.963 174.600 0.191 0.000 1.297 357 S CA -0.185 58.119 58.200 0.173 0.000 1.052 357 S CB 1.139 64.401 63.200 0.102 0.000 0.917 357 S HN 1.010 nan 8.310 nan 0.000 0.492 358 A N 3.458 126.332 122.820 0.089 0.000 2.248 358 A HA 0.018 4.339 4.320 0.001 0.000 0.210 358 A C 1.744 179.329 177.584 0.002 0.000 1.174 358 A CA 1.002 53.057 52.037 0.030 0.000 0.750 358 A CB -1.149 17.829 19.000 -0.038 0.000 0.780 358 A HN 1.261 nan 8.150 nan 0.000 0.478 359 C N -1.441 117.869 119.300 0.016 0.000 3.385 359 C HA 0.333 4.793 4.460 0.001 0.000 0.288 359 C C 0.856 175.826 174.990 -0.034 0.000 1.429 359 C CA -0.160 58.842 59.018 -0.026 0.000 1.778 359 C CB -1.646 26.077 27.740 -0.028 0.000 2.503 359 C HN 0.684 nan 8.230 nan 0.000 0.646 360 H N 1.127 120.169 119.070 -0.046 0.000 2.871 360 H HA 0.425 4.981 4.556 0.001 0.000 0.355 360 H C -0.691 174.633 175.328 -0.007 0.000 1.092 360 H CA 0.320 56.322 56.048 -0.076 0.000 1.420 360 H CB 0.721 30.383 29.762 -0.168 0.000 1.400 360 H HN 0.197 nan 8.280 nan 0.000 0.604 361 V N 6.110 125.979 119.914 -0.076 0.000 2.530 361 V HA 0.184 4.305 4.120 0.001 0.000 0.282 361 V C 0.652 176.666 176.094 -0.132 0.000 1.048 361 V CA 0.026 62.224 62.300 -0.171 0.000 0.997 361 V CB 0.397 32.123 31.823 -0.162 0.000 0.987 361 V HN 1.050 nan 8.190 nan 0.000 0.477 362 H N 2.604 121.478 119.070 -0.328 0.000 2.950 362 H HA 0.644 5.200 4.556 0.001 0.000 0.272 362 H C -1.525 173.623 175.328 -0.300 0.000 1.495 362 H CA -0.816 55.062 56.048 -0.283 0.000 1.183 362 H CB 1.657 31.329 29.762 -0.151 0.000 1.867 362 H HN 0.635 nan 8.280 nan 0.000 0.597 363 D N -1.291 118.998 120.400 -0.185 0.000 2.687 363 D HA 0.130 4.771 4.640 0.001 0.000 0.264 363 D C 0.823 177.063 176.300 -0.101 0.000 1.091 363 D CA -0.779 53.085 54.000 -0.228 0.000 1.123 363 D CB 1.387 42.119 40.800 -0.114 0.000 1.407 363 D HN 0.673 nan 8.370 nan 0.000 0.591 364 E N -1.183 118.825 120.200 -0.321 0.000 2.268 364 E HA -0.089 4.261 4.350 0.001 0.000 0.195 364 E C 0.761 177.115 176.600 -0.409 0.000 0.995 364 E CA 0.780 56.926 56.400 -0.423 0.000 0.836 364 E CB -0.122 29.173 29.700 -0.674 0.000 0.763 364 E HN 0.529 nan 8.360 nan 0.000 0.491 365 F N -0.048 119.941 119.950 0.064 0.000 2.619 365 F HA 0.283 4.811 4.527 0.001 0.000 0.293 365 F C 0.932 176.768 175.800 0.059 0.000 1.119 365 F CA 0.055 58.089 58.000 0.057 0.000 1.445 365 F CB 0.466 39.497 39.000 0.053 0.000 1.119 365 F HN -0.287 nan 8.300 nan 0.000 0.573 366 R N -0.517 120.110 120.500 0.212 0.000 2.707 366 R HA 0.539 4.879 4.340 0.001 0.000 0.272 366 R C -0.872 175.486 176.300 0.097 0.000 1.011 366 R CA -0.611 55.574 56.100 0.141 0.000 0.893 366 R CB 2.187 32.573 30.300 0.143 0.000 1.233 366 R HN -0.016 nan 8.270 nan 0.000 0.464 367 T N -1.962 112.612 114.554 0.033 0.000 2.883 367 T HA 0.740 5.090 4.350 0.001 0.000 0.296 367 T C -0.056 174.619 174.700 -0.042 0.000 1.117 367 T CA -0.892 61.216 62.100 0.012 0.000 1.006 367 T CB 1.835 70.630 68.868 -0.122 0.000 1.191 367 T HN 0.646 nan 8.240 nan 0.000 0.508 368 A N 0.600 123.260 122.820 -0.267 0.000 2.366 368 A HA 0.809 5.129 4.320 0.001 0.000 0.250 368 A C 0.479 177.940 177.584 -0.206 0.000 1.099 368 A CA -0.107 51.700 52.037 -0.383 0.000 0.794 368 A CB -0.523 17.931 19.000 -0.909 0.000 1.056 368 A HN 1.902 nan 8.150 nan 0.000 0.499 369 A N -0.711 122.121 122.820 0.021 0.000 2.604 369 A HA 0.624 4.945 4.320 0.001 0.000 0.295 369 A C -1.375 176.313 177.584 0.174 0.000 1.067 369 A CA -0.363 51.725 52.037 0.085 0.000 0.683 369 A CB 1.294 20.312 19.000 0.031 0.000 1.281 369 A HN 1.460 nan 8.150 nan 0.000 0.407 370 V N 1.465 121.445 119.914 0.109 0.000 2.482 370 V HA 0.610 4.731 4.120 0.001 0.000 0.295 370 V C -0.597 175.455 176.094 -0.070 0.000 1.026 370 V CA -0.312 61.998 62.300 0.017 0.000 0.856 370 V CB 1.317 33.198 31.823 0.097 0.000 1.001 370 V HN 0.956 nan 8.190 nan 0.000 0.424 371 E N 2.300 122.373 120.200 -0.212 0.000 2.356 371 E HA 0.848 5.198 4.350 0.001 0.000 0.275 371 E C -0.136 176.128 176.600 -0.561 0.000 0.904 371 E CA -0.701 55.535 56.400 -0.272 0.000 0.757 371 E CB 2.939 32.609 29.700 -0.050 0.000 1.232 371 E HN 0.906 nan 8.360 nan 0.000 0.442 372 G N 1.360 109.667 108.800 -0.821 0.000 2.488 372 G HA2 0.508 4.469 3.960 0.001 0.000 0.301 372 G HA3 0.508 4.469 3.960 0.001 0.000 0.301 372 G C -2.958 171.606 174.900 -0.559 0.000 1.339 372 G CA -0.758 43.648 45.100 -1.158 0.000 0.803 372 G HN 0.370 nan 8.290 nan 0.000 0.482 373 P HA 0.772 nan 4.420 nan 0.000 0.285 373 P C -1.610 175.321 177.300 -0.614 0.000 1.285 373 P CA -0.606 62.289 63.100 -0.342 0.000 0.854 373 P CB 1.647 33.442 31.700 0.158 0.000 1.180 374 F N -1.165 118.813 119.950 0.046 0.000 2.540 374 F HA 0.268 4.796 4.527 0.001 0.000 0.317 374 F C 0.133 175.975 175.800 0.070 0.000 1.104 374 F CA -1.056 56.986 58.000 0.069 0.000 0.913 374 F CB 2.111 41.184 39.000 0.122 0.000 1.170 374 F HN -0.110 nan 8.300 nan 0.000 0.450 375 V N 2.711 122.749 119.914 0.207 0.000 2.313 375 V HA 0.276 4.396 4.120 0.001 0.000 0.252 375 V C -0.113 176.048 176.094 0.111 0.000 1.112 375 V CA -0.339 62.041 62.300 0.134 0.000 0.984 375 V CB -0.226 31.652 31.823 0.091 0.000 1.157 375 V HN 0.844 nan 8.190 nan 0.000 0.493 376 T N 3.641 118.256 114.554 0.101 0.000 2.885 376 T HA 0.825 5.175 4.350 0.001 0.000 0.285 376 T C -0.437 174.289 174.700 0.043 0.000 1.019 376 T CA -0.746 61.383 62.100 0.048 0.000 1.010 376 T CB 2.132 71.013 68.868 0.022 0.000 1.022 376 T HN 0.213 nan 8.240 nan 0.000 0.466 377 L N 0.645 121.881 121.223 0.022 0.000 2.335 377 L HA 0.494 4.835 4.340 0.001 0.000 0.268 377 L C 0.100 176.981 176.870 0.018 0.000 1.016 377 L CA -1.197 53.657 54.840 0.023 0.000 0.805 377 L CB 0.588 42.657 42.059 0.017 0.000 1.311 377 L HN 0.643 nan 8.230 nan 0.000 0.456 378 D N 0.561 120.973 120.400 0.020 0.000 2.755 378 D HA -0.235 4.405 4.640 0.001 0.000 0.228 378 D C 1.227 177.540 176.300 0.022 0.000 1.172 378 D CA 0.887 54.898 54.000 0.018 0.000 0.630 378 D CB -0.441 40.364 40.800 0.008 0.000 1.040 378 D HN 0.488 nan 8.370 nan 0.000 0.418 379 M N -0.882 118.737 119.600 0.031 0.000 2.346 379 M HA -0.188 4.292 4.480 0.001 0.000 0.263 379 M C 2.084 178.411 176.300 0.045 0.000 1.064 379 M CA 1.395 56.718 55.300 0.038 0.000 1.083 379 M CB -0.114 32.515 32.600 0.048 0.000 1.399 379 M HN 0.152 nan 8.290 nan 0.000 0.435 380 E N 1.095 121.320 120.200 0.041 0.000 2.110 380 E HA -0.224 4.127 4.350 0.001 0.000 0.193 380 E C 0.924 177.548 176.600 0.040 0.000 0.988 380 E CA 1.387 57.812 56.400 0.042 0.000 0.804 380 E CB 0.063 29.783 29.700 0.033 0.000 0.745 380 E HN 0.460 nan 8.360 nan 0.000 0.458 381 D N -0.035 120.383 120.400 0.030 0.000 2.378 381 D HA -0.092 4.548 4.640 0.001 0.000 0.222 381 D C 1.464 177.787 176.300 0.038 0.000 0.980 381 D CA 0.437 54.453 54.000 0.026 0.000 0.907 381 D CB -0.218 40.588 40.800 0.010 0.000 0.899 381 D HN 0.311 nan 8.370 nan 0.000 0.527 382 C N 0.829 120.159 119.300 0.050 0.000 2.468 382 C HA 0.173 4.634 4.460 0.001 0.000 0.277 382 C C 1.709 176.763 174.990 0.107 0.000 1.400 382 C CA -0.247 58.810 59.018 0.065 0.000 1.770 382 C CB -0.978 26.807 27.740 0.074 0.000 1.905 382 C HN 0.245 nan 8.230 nan 0.000 0.519 383 G N -1.119 107.748 108.800 0.111 0.000 2.467 383 G HA2 0.387 4.348 3.960 0.001 0.000 0.257 383 G HA3 0.387 4.348 3.960 0.001 0.000 0.257 383 G C -1.077 173.944 174.900 0.201 0.000 1.227 383 G CA 0.069 45.259 45.100 0.150 0.000 0.835 383 G HN 0.385 nan 8.290 nan 0.000 0.556 384 Y N 1.716 122.078 120.300 0.103 0.000 2.361 384 Y HA 0.478 5.028 4.550 0.000 0.000 0.332 384 Y C 0.175 176.133 175.900 0.096 0.000 1.101 384 Y CA -1.019 57.149 58.100 0.113 0.000 1.137 384 Y CB 1.333 39.902 38.460 0.182 0.000 1.207 384 Y HN 0.524 nan 8.280 nan 0.000 0.463 385 N N 0.000 118.350 118.700 -0.583 0.000 1.763 385 N HA 0.000 4.740 4.740 0.001 0.000 0.220 385 N CA 0.000 52.788 53.050 -0.436 0.000 0.885 385 N CB 0.000 38.345 38.487 -0.236 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667